Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References transporters (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:43 UTC

HMDB ID

HMDB0014733

Secondary Accession Numbers

HMDB0030518
HMDB14733
HMDB30518

Metabolite Identification

Common Name

Oxytetracycline

Description

Oxytetracycline is a tetracycline analog isolated from the actinomycete streptomyces rimosus and used in a wide variety of clinical conditions. [PubChem]Oxytetracycline inhibits cell growth by inhibiting translation. It binds to the 30S ribosomal subunit and prevents the amino-acyl tRNA from binding to the A site of the ribosome. The binding is reversible in nature. Oxytetracycline is lipophilic and can easily pass through the cell membrane or passively diffuses through porin channels in the bacterial membrane. Oxytetracycline is a clinically used broad-spectrum antibacterial antibiotic. It is approved by FDA for use in fish and animal feeds. Oxytetracycline is known as a broad-spectrum antibiotic due to its activity against such a wide range of infections. It was the second of the tetracyclines to be discovered. Oxytetracycline, like other tetracyclines, is used to treat many infections common and rare. Its better absorption profile makes it preferable to tetracycline for moderately severe acne, but alternatives sould be sought if no improvement occurs by 3 months

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

 
  Mrv0541 04141317292D          
 
 35 38  0  0  0  0            999 V2000
   16.7946   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0802   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0802   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7946  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5091   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5091   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3657   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6512   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6512   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3657  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9368   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2223   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2223   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9368  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5078   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7934   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7934   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5078  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7946   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3657   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9368   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5078   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0789   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0789   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3644   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0789  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5078  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7934  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2223  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2223  -10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2223   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9368  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6512  -10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5792  -11.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1522  -11.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
 10  3  1  0  0  0  0
  2  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 14  9  1  0  0  0  0
  9  8  1  0  0  0  0
 11  8  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 18 13  1  0  0  0  0
 13 12  1  0  0  0  0
 15 12  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 16 17  2  0  0  0  0
  1 19  1  0  0  0  0
  7 20  1  0  0  0  0
 11 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 30  1  6  0  0  0
 12 31  1  6  0  0  0
 14 32  1  6  0  0  0
  9 33  1  6  0  0  0
 10 34  1  1  0  0  0
 10 35  1  6  0  0  0
M  END

HMDB0014733
     RDKit          3D
Oxytetracycline
 57 60  0  0  0  0  0  0  0  0999 V2000
   -3.0887   -2.4706   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656   -1.9207    0.5261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347   -2.3657    1.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811   -0.4969    0.5132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6802    0.2726    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9731   -0.2675    0.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    1.5711   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7643    2.3738   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594    3.7515   -0.5382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8741    1.8221   -0.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    2.1604    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809    3.2947    0.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192    1.3313   -0.5612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1845    1.5913   -1.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829    1.8944   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710    3.0862    0.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069    1.0653   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661    1.5629    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    2.9249    0.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285    0.7151    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    1.3012    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0663    2.6626    0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    0.5337    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476   -0.8251    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7241   -1.3924    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -0.6230   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821   -1.2872   -0.2607 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5028   -2.1405   -1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942   -2.1661    0.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366   -0.3749   -0.4471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0941   -0.7108    0.3599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2562   -2.0875    0.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -0.1176   -0.3589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3224   -3.0779   -1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445   -3.1480   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958   -1.6501   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297   -3.2918    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977   -2.6608    2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608   -1.6380    2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -0.2313    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4629   -0.4492   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426    4.0842   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473    4.4647   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604    1.5573   -2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    3.3675    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486    3.0903    0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    0.9745    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8748   -1.4035    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6934   -2.4547   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815   -3.0461   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037   -1.4718   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617   -2.4654   -1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541   -1.6633    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915   -0.3833   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354   -0.1912    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -2.3345    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387   -0.6464   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  1
 27 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33  4  1  0
 33 13  1  0
 30 17  1  0
 26 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  1
  6 41  1  0
  9 42  1  0
  9 43  1  0
 14 44  1  0
 19 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  6
 31 55  1  1
 32 56  1  0
 33 57  1  6
M  END

 
  Mrv0541 04141317292D          
 
 35 38  0  0  0  0            999 V2000
   16.7946   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0802   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0802   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7946  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5091   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5091   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3657   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6512   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6512   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3657  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9368   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2223   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2223   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9368  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5078   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7934   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7934   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5078  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7946   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3657   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9368   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5078   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0789   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0789   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3644   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0789  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5078  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7934  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2223  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2223  -10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2223   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9368  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6512  -10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5792  -11.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1522  -11.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
 10  3  1  0  0  0  0
  2  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 14  9  1  0  0  0  0
  9  8  1  0  0  0  0
 11  8  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 18 13  1  0  0  0  0
 13 12  1  0  0  0  0
 15 12  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 16 17  2  0  0  0  0
  1 19  1  0  0  0  0
  7 20  1  0  0  0  0
 11 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 30  1  6  0  0  0
 12 31  1  6  0  0  0
 14 32  1  6  0  0  0
  9 33  1  6  0  0  0
 10 34  1  1  0  0  0
 10 35  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0014733

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12[C@@H](O)[C@@]3([H])C(=C(O)C4=C(O)C=CC=C4[C@@]3(C)O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-28,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1

> <INCHI_KEY>
JLGOGFIHBRJQHY-PXOLEDIWSA-N

> <FORMULA>
C22H24N2O9

> <MOLECULAR_WEIGHT>
460.434

> <EXACT_MASS>
460.148180376

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.038398982501974

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,11,12a-hexahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-4.7647019216514055

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.682103407067364

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.2717005838656359

> <JCHEM_PKA_STRONGEST_BASIC>
7.964750885970709

> <JCHEM_POLAR_SURFACE_AREA>
201.84999999999997

> <JCHEM_REFRACTIVITY>
115.30489999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,11,12a-hexahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014733
     RDKit          3D
Oxytetracycline
 57 60  0  0  0  0  0  0  0  0999 V2000
   -3.0887   -2.4706   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656   -1.9207    0.5261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347   -2.3657    1.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811   -0.4969    0.5132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6802    0.2726    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9731   -0.2675    0.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    1.5711   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7643    2.3738   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594    3.7515   -0.5382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8741    1.8221   -0.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    2.1604    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809    3.2947    0.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192    1.3313   -0.5612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1845    1.5913   -1.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829    1.8944   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710    3.0862    0.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069    1.0653   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661    1.5629    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    2.9249    0.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285    0.7151    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    1.3012    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0663    2.6626    0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    0.5337    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476   -0.8251    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7241   -1.3924    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -0.6230   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821   -1.2872   -0.2607 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5028   -2.1405   -1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942   -2.1661    0.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366   -0.3749   -0.4471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0941   -0.7108    0.3599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2562   -2.0875    0.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -0.1176   -0.3589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3224   -3.0779   -1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445   -3.1480   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958   -1.6501   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297   -3.2918    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977   -2.6608    2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608   -1.6380    2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -0.2313    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4629   -0.4492   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426    4.0842   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473    4.4647   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604    1.5573   -2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    3.3675    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486    3.0903    0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    0.9745    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8748   -1.4035    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6934   -2.4547   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815   -3.0461   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037   -1.4718   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617   -2.4654   -1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541   -1.6633    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915   -0.3833   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354   -0.1912    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -2.3345    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387   -0.6464   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  1
 27 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33  4  1  0
 33 13  1  0
 30 17  1  0
 26 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  1
  6 41  1  0
  9 42  1  0
  9 43  1  0
 14 44  1  0
 19 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  6
 31 55  1  1
 32 56  1  0
 33 57  1  6
M  END

HEADER    PROTEIN                                 14-APR-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-APR-13         0                                  
HETATM    1  C   UNK     0      31.350 -16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.016 -16.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.016 -18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.350 -19.250   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.684 -18.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.684 -16.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.683 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.349 -16.940   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.349 -18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.683 -19.250   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.015 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.682 -16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.682 -18.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.015 -19.250   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.348 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.014 -16.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.014 -18.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.348 -19.250   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      31.350 -14.630   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      28.683 -14.630   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      26.015 -14.630   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      23.348 -14.630   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      20.681 -16.170   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      20.681 -14.630   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      19.347 -16.940   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      20.681 -19.250   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      23.348 -20.790   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      22.014 -21.560   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.682 -21.560   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      24.682 -20.020   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0      24.682 -15.400   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      26.015 -20.790   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0      27.349 -20.020   0.000  0.00  0.00           H+0
HETATM   34  O   UNK     0      29.081 -20.738   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      28.284 -20.738   0.000  0.00  0.00           C+0
CONECT    1    2    6   19                                                  
CONECT    2    1    3    7                                                  
CONECT    3    4   10    2                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    2    8   20                                                  
CONECT    8    7    9   11                                                  
CONECT    9   10   14    8   33                                             
CONECT   10    3    9   34   35                                             
CONECT   11    8   12   21                                                  
CONECT   12   11   13   15   31                                             
CONECT   13   14   18   12   30                                             
CONECT   14    9   13   32                                                  
CONECT   15   12   16   22                                                  
CONECT   16   15   17   23                                                  
CONECT   17   18   16   26                                                  
CONECT   18   13   17   27                                                  
CONECT   19    1                                                            
CONECT   20    7                                                            
CONECT   21   11                                                            
CONECT   22   15                                                            
CONECT   23   16   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   17                                                            
CONECT   27   18   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   13                                                            
CONECT   31   12                                                            
CONECT   32   14                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0014733
HETATM    1  C1  UNL     1      -3.089  -2.471  -0.730  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.666  -1.921   0.526  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.435  -2.366   1.637  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.481  -0.497   0.513  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.680   0.273   0.233  1.00  0.00           C  
HETATM    6  O1  UNL     1      -4.973  -0.267   0.193  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.568   1.571  -0.003  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.764   2.374  -0.287  1.00  0.00           C  
HETATM    9  N2  UNL     1      -4.659   3.751  -0.538  1.00  0.00           N  
HETATM   10  O2  UNL     1      -5.874   1.822  -0.303  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.239   2.160   0.022  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.081   3.295   0.509  1.00  0.00           O  
HETATM   13  C8  UNL     1      -1.119   1.331  -0.561  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.185   1.591  -1.961  1.00  0.00           O  
HETATM   15  C9  UNL     1       0.183   1.894  -0.142  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.271   3.086   0.177  1.00  0.00           O  
HETATM   17  C10 UNL     1       1.407   1.065  -0.091  1.00  0.00           C  
HETATM   18  C11 UNL     1       2.566   1.563   0.195  1.00  0.00           C  
HETATM   19  O6  UNL     1       2.685   2.925   0.461  1.00  0.00           O  
HETATM   20  C12 UNL     1       3.728   0.715   0.248  1.00  0.00           C  
HETATM   21  C13 UNL     1       4.945   1.301   0.518  1.00  0.00           C  
HETATM   22  O7  UNL     1       5.066   2.663   0.771  1.00  0.00           O  
HETATM   23  C14 UNL     1       6.079   0.534   0.541  1.00  0.00           C  
HETATM   24  C15 UNL     1       5.948  -0.825   0.287  1.00  0.00           C  
HETATM   25  C16 UNL     1       4.724  -1.392   0.020  1.00  0.00           C  
HETATM   26  C17 UNL     1       3.578  -0.623  -0.004  1.00  0.00           C  
HETATM   27  C18 UNL     1       2.282  -1.287  -0.261  1.00  0.00           C  
HETATM   28  C19 UNL     1       2.503  -2.140  -1.518  1.00  0.00           C  
HETATM   29  O8  UNL     1       2.094  -2.166   0.835  1.00  0.00           O  
HETATM   30  C20 UNL     1       1.137  -0.375  -0.447  1.00  0.00           C  
HETATM   31  C21 UNL     1      -0.094  -0.711   0.360  1.00  0.00           C  
HETATM   32  O9  UNL     1      -0.256  -2.087   0.509  1.00  0.00           O  
HETATM   33  C22 UNL     1      -1.309  -0.118  -0.359  1.00  0.00           C  
HETATM   34  H1  UNL     1      -2.322  -3.078  -1.237  1.00  0.00           H  
HETATM   35  H2  UNL     1      -3.944  -3.148  -0.522  1.00  0.00           H  
HETATM   36  H3  UNL     1      -3.496  -1.650  -1.355  1.00  0.00           H  
HETATM   37  H4  UNL     1      -4.030  -3.292   1.407  1.00  0.00           H  
HETATM   38  H5  UNL     1      -2.798  -2.661   2.516  1.00  0.00           H  
HETATM   39  H6  UNL     1      -4.161  -1.638   2.031  1.00  0.00           H  
HETATM   40  H7  UNL     1      -2.158  -0.231   1.566  1.00  0.00           H  
HETATM   41  H8  UNL     1      -5.463  -0.449  -0.673  1.00  0.00           H  
HETATM   42  H9  UNL     1      -3.843   4.084  -1.095  1.00  0.00           H  
HETATM   43  H10 UNL     1      -5.347   4.465  -0.202  1.00  0.00           H  
HETATM   44  H11 UNL     1      -0.260   1.557  -2.286  1.00  0.00           H  
HETATM   45  H12 UNL     1       2.410   3.368   1.313  1.00  0.00           H  
HETATM   46  H13 UNL     1       5.949   3.090   0.966  1.00  0.00           H  
HETATM   47  H14 UNL     1       7.065   0.975   0.754  1.00  0.00           H  
HETATM   48  H15 UNL     1       6.875  -1.403   0.315  1.00  0.00           H  
HETATM   49  H16 UNL     1       4.693  -2.455  -0.169  1.00  0.00           H  
HETATM   50  H17 UNL     1       3.082  -3.046  -1.273  1.00  0.00           H  
HETATM   51  H18 UNL     1       3.004  -1.472  -2.238  1.00  0.00           H  
HETATM   52  H19 UNL     1       1.562  -2.465  -1.969  1.00  0.00           H  
HETATM   53  H20 UNL     1       2.254  -1.663   1.670  1.00  0.00           H  
HETATM   54  H21 UNL     1       0.891  -0.383  -1.553  1.00  0.00           H  
HETATM   55  H22 UNL     1      -0.035  -0.191   1.337  1.00  0.00           H  
HETATM   56  H23 UNL     1      -0.311  -2.334   1.467  1.00  0.00           H  
HETATM   57  H24 UNL     1      -1.339  -0.646  -1.340  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4
CONECT    3   37   38   39
CONECT    4    5   33   40
CONECT    5    6    7    7
CONECT    6   41
CONECT    7    8   11
CONECT    8    9   10   10
CONECT    9   42   43
CONECT   11   12   12   13
CONECT   13   14   15   33
CONECT   14   44
CONECT   15   16   16   17
CONECT   17   18   18   30
CONECT   18   19   20
CONECT   19   45
CONECT   20   21   21   26
CONECT   21   22   23
CONECT   22   46
CONECT   23   24   24   47
CONECT   24   25   48
CONECT   25   26   26   49
CONECT   26   27
CONECT   27   28   29   30
CONECT   28   50   51   52
CONECT   29   53
CONECT   30   31   54
CONECT   31   32   33   55
CONECT   32   56
CONECT   33   57
END

HMDB0014733
     RDKit          3D
Oxytetracycline
 57 60  0  0  0  0  0  0  0  0999 V2000
   -3.0887   -2.4706   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656   -1.9207    0.5261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347   -2.3657    1.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811   -0.4969    0.5132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6802    0.2726    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9731   -0.2675    0.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    1.5711   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7643    2.3738   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594    3.7515   -0.5382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8741    1.8221   -0.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    2.1604    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809    3.2947    0.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192    1.3313   -0.5612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1845    1.5913   -1.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829    1.8944   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710    3.0862    0.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069    1.0653   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661    1.5629    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    2.9249    0.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285    0.7151    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    1.3012    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0663    2.6626    0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    0.5337    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476   -0.8251    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7241   -1.3924    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -0.6230   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821   -1.2872   -0.2607 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5028   -2.1405   -1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942   -2.1661    0.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366   -0.3749   -0.4471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0941   -0.7108    0.3599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2562   -2.0875    0.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -0.1176   -0.3589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3224   -3.0779   -1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445   -3.1480   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958   -1.6501   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297   -3.2918    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977   -2.6608    2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608   -1.6380    2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -0.2313    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4629   -0.4492   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426    4.0842   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473    4.4647   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604    1.5573   -2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    3.3675    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486    3.0903    0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    0.9745    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8748   -1.4035    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6934   -2.4547   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815   -3.0461   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037   -1.4718   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617   -2.4654   -1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541   -1.6633    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915   -0.3833   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354   -0.1912    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -2.3345    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387   -0.6464   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  1
 27 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33  4  1  0
 33 13  1  0
 30 17  1  0
 26 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  1
  6 41  1  0
  9 42  1  0
  9 43  1  0
 14 44  1  0
 19 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  6
 31 55  1  1
 32 56  1  0
 33 57  1  6
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2058-46-0 (mono-Hydrochloride)	HMDB
5-Hydroxy-tetracycline	HMDB
5-Hydroxytetracycline	HMDB
6153-64-6 (Di-hydrate)	HMDB
6153-65-7 (Di-hydrochloride salt, di-hydrate)	HMDB
7179-50-2 (Calcium (1:1) salt)	HMDB
79-57-2 (ANHYDROUS)	HMDB
Abbocin	HMDB
Adamycin	HMDB
Antibiotic TM 25	HMDB
Berkmycen	HMDB
Biostat	HMDB
Biostat pa	HMDB
Bisolvomycin	HMDB
Dabicycline	HMDB
Dalimycin	HMDB
Fanterrin	HMDB
Galsenomycin	HMDB
Geomycin	HMDB
Geotilin	HMDB
Hydroxytetracycline	HMDB
Imperacin	HMDB
Lenocycline	HMDB
Liquamycin	HMDB
Liquamycin la 200	HMDB
Macocyn	HMDB
Medamycin	HMDB
Mycoshield TMQTHC 20	HMDB
NSC 9169	HMDB
NSC9169 (HCL)	HMDB
Oksisyklin	HMDB
Ossitetraciclina	HMDB
OTC	HMDB
Oxacycline	HMDB
Oxitetraciclina	HMDB
Oxitetracyclin	HMDB
Oxitetracyclinum	HMDB
Oxy-kesso-tetra	HMDB
Oxydon	HMDB
Oxymycin	HMDB
Oxymykoin	HMDB
Oxypam	HMDB
Oxysteclin	HMDB
Oxyterracin	HMDB
Oxyterracine	HMDB
Oxyterracyne	HMDB
Oxytetracid	HMDB
Oxytetracyclin	HMDB
Oxytetracycline (anhydrous)	HMDB
Oxytetracycline amphoteric	HMDB
Oxytetracycline anhydrous	HMDB
Oxytetracycline calcium	HMDB
Oxytetracyclinum	HMDB
Pennox 200	HMDB
Proteroxyna	HMDB
Riomitsin	HMDB
Ryomycin	HMDB
Solkaciclina	HMDB
Stecsolin	HMDB
Stevacin	HMDB
Tarocyn	HMDB
Tarosin	HMDB
Teravit	HMDB
Terrafungine	HMDB
Terramitsin	HMDB
Terramycin	HMDB
Tetran	HMDB
Unimycin	HMDB
Ursocyclin	HMDB
Ursocycline	HMDB
Vendarcin	HMDB

Chemical Formula

C₂₂H₂₄N₂O₉

Average Molecular Weight

460.434

Monoisotopic Molecular Weight

460.148180376

IUPAC Name

(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,11,12a-hexahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide

Traditional Name

(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,11,12a-hexahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

CAS Registry Number

79-57-2

SMILES

[H][C@@]12[C@@H](O)[C@@]3([H])C(=C(O)C4=C(O)C=CC=C4[C@@]3(C)O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C

InChI Identifier

InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-28,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1

InChI Key

JLGOGFIHBRJQHY-PXOLEDIWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tetracyclines

Sub Class

Not Available

Direct Parent

Tetracyclines

Alternative Parents

Substituents

Tetracycline
Anthracene carboxylic acid or derivatives
1-naphthol
Naphthalene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Aralkylamine
Benzenoid
Cyclic alcohol
Tertiary alcohol
Vinylogous acid
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Secondary alcohol
Primary carboxylic acid amide
Carboxamide group
Ketone
Polyol
Carboxylic acid derivative
Enol
Organooxygen compound
Amine
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	183 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.4 g/L	Not Available
LogP	-1.3	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.87 g/L	ALOGPS
logP	-0.94	ALOGPS
logP	-4.8	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	0.27	ChemAxon
pKa (Strongest Basic)	7.96	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	201.85 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	115.3 m³·mol⁻¹	ChemAxon
Polarizability	44.04 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	235.142	30932474
DeepCCS	[M+Na]+	209.445	30932474
AllCCS	[M+H]+	203.8	32859911
AllCCS	[M+H-H2O]+	201.6	32859911
AllCCS	[M+NH4]+	205.8	32859911
AllCCS	[M+Na]+	206.4	32859911
AllCCS	[M-H]-	208.0	32859911
AllCCS	[M+Na-2H]-	208.6	32859911
AllCCS	[M+HCOO]-	209.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.21 minutes	32390414
Predicted by Siyang on May 30, 2022	9.9222 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.77 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	365.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	525.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	201.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	76.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	55.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	281.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	329.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1063.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	570.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	70.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	918.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	197.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	237.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	502.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	548.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	388.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oxytetracycline	[H][C@@]12[C@@H](O)[C@@]3([H])C(=C(O)C4=C(O)C=CC=C4[C@@]3(C)O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C	4824.3	Standard polar	33892256
Oxytetracycline	[H][C@@]12[C@@H](O)[C@@]3([H])C(=C(O)C4=C(O)C=CC=C4[C@@]3(C)O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C	3444.1	Standard non polar	33892256
Oxytetracycline	[H][C@@]12[C@@H](O)[C@@]3([H])C(=C(O)C4=C(O)C=CC=C4[C@@]3(C)O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C	3896.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oxytetracycline,1TMS,isomer #1	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3596.5	Semi standard non polar	33892256
Oxytetracycline,1TMS,isomer #2	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3569.1	Semi standard non polar	33892256
Oxytetracycline,1TMS,isomer #3	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3607.8	Semi standard non polar	33892256
Oxytetracycline,1TMS,isomer #4	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3598.4	Semi standard non polar	33892256
Oxytetracycline,1TMS,isomer #5	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3627.4	Semi standard non polar	33892256
Oxytetracycline,1TMS,isomer #6	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3583.2	Semi standard non polar	33892256
Oxytetracycline,1TMS,isomer #7	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3638.8	Semi standard non polar	33892256
Oxytetracycline,2TMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3533.0	Semi standard non polar	33892256
Oxytetracycline,2TMS,isomer #10	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3510.7	Semi standard non polar	33892256
Oxytetracycline,2TMS,isomer #11	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3520.1	Semi standard non polar	33892256
Oxytetracycline,2TMS,isomer #12	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3560.0	Semi standard non polar	33892256
Oxytetracycline,2TMS,isomer #13	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3586.6	Semi standard non polar	33892256
Oxytetracycline,2TMS,isomer #14	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3552.8	Semi standard non polar	33892256
Oxytetracycline,2TMS,isomer #15	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3594.7	Semi standard non polar	33892256
Oxytetracycline,2TMS,isomer #16	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3526.8	Semi standard non polar	33892256
Oxytetracycline,2TMS,isomer #17	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3548.7	Semi standard non polar	33892256
Oxytetracycline,2TMS,isomer #18	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3543.1	Semi standard non polar	33892256
Oxytetracycline,2TMS,isomer #19	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3569.9	Semi standard non polar	33892256
Oxytetracycline,2TMS,isomer #2	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3566.0	Semi standard non polar	33892256
Oxytetracycline,2TMS,isomer #20	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3588.1	Semi standard non polar	33892256
Oxytetracycline,2TMS,isomer #21	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3558.0	Semi standard non polar	33892256
Oxytetracycline,2TMS,isomer #22	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3612.2	Semi standard non polar	33892256
Oxytetracycline,2TMS,isomer #3	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3502.9	Semi standard non polar	33892256
Oxytetracycline,2TMS,isomer #4	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3543.5	Semi standard non polar	33892256
Oxytetracycline,2TMS,isomer #5	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3522.0	Semi standard non polar	33892256
Oxytetracycline,2TMS,isomer #6	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3554.8	Semi standard non polar	33892256
Oxytetracycline,2TMS,isomer #7	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3507.2	Semi standard non polar	33892256
Oxytetracycline,2TMS,isomer #8	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3534.5	Semi standard non polar	33892256
Oxytetracycline,2TMS,isomer #9	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3546.2	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3535.7	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #10	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3535.9	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #11	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3492.2	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #12	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3477.7	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #13	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3532.1	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #14	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3549.6	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #15	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3499.4	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #16	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3564.0	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #17	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3513.3	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #18	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3532.0	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #19	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3484.7	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #2	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3477.7	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #20	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3472.7	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #21	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3565.3	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #22	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3517.3	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #23	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3514.5	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #24	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3544.2	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #25	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3546.7	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #26	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3489.6	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #27	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3537.7	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #28	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3570.0	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #29	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3539.2	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #3	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3532.6	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #30	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3544.8	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #31	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3565.8	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #32	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3586.0	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #33	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3552.0	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #34	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3588.5	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #35	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3527.0	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #36	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3502.2	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #37	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3533.2	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #38	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3553.6	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #39	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3537.2	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #4	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3497.4	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #40	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3587.7	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #41	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3562.2	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #5	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3502.5	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #6	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3523.2	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #7	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3568.5	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #8	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3532.7	Semi standard non polar	33892256
Oxytetracycline,3TMS,isomer #9	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3549.3	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3495.2	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #10	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3482.0	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #11	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3534.8	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #12	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3564.1	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #13	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3515.9	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #14	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3505.1	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #15	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3572.3	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #16	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3573.0	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #17	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3523.0	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #18	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3560.5	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #19	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3541.5	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #2	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3552.9	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #20	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3531.3	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #21	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3477.4	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #22	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3521.7	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #23	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3541.1	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #24	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3568.2	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #25	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3538.2	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #26	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3554.1	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #27	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3504.3	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #28	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3494.1	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #29	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3526.7	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #3	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3516.0	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #30	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3521.5	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #31	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3471.6	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #32	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3523.7	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #33	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3574.6	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #34	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3561.8	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #35	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3505.1	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #36	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3537.6	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #37	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3540.9	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #38	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3567.9	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #39	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3519.9	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #4	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3513.4	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #40	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3571.0	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #41	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3558.6	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #42	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3534.5	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #43	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3568.0	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #44	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3574.6	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #45	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3590.8	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #46	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3570.8	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #47	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3515.5	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #48	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3534.2	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #49	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3557.4	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #5	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3513.5	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #50	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3549.7	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #6	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3470.8	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #7	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3464.2	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #8	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3534.4	Semi standard non polar	33892256
Oxytetracycline,4TMS,isomer #9	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3524.8	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3536.7	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #10	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3493.2	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #11	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3524.6	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #12	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3558.0	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #13	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3562.1	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #14	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3538.7	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #15	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3569.7	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #16	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3573.7	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #17	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3519.8	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #18	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3532.6	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #19	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3584.5	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #2	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3505.4	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #20	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3581.4	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #21	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3548.2	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #22	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3564.7	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #23	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3571.7	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #24	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3530.8	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #25	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3571.8	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #26	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3556.8	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #27	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3556.7	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #28	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3510.7	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #29	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3535.3	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #3	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3496.1	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #30	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3550.8	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #31	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3571.7	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #32	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3532.8	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #33	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3586.2	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #34	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3581.6	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #35	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3540.4	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #36	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3569.7	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #37	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3578.1	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #38	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3575.8	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #39	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3570.9	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #4	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3562.4	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #40	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3590.0	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #41	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3549.3	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #5	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3566.5	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #6	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3523.0	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #7	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3537.7	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #8	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3535.8	Semi standard non polar	33892256
Oxytetracycline,5TMS,isomer #9	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3537.0	Semi standard non polar	33892256
Oxytetracycline,6TMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3570.8	Semi standard non polar	33892256
Oxytetracycline,6TMS,isomer #10	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3549.0	Semi standard non polar	33892256
Oxytetracycline,6TMS,isomer #11	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3599.4	Semi standard non polar	33892256
Oxytetracycline,6TMS,isomer #12	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3610.0	Semi standard non polar	33892256
Oxytetracycline,6TMS,isomer #13	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3597.7	Semi standard non polar	33892256
Oxytetracycline,6TMS,isomer #14	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3554.9	Semi standard non polar	33892256
Oxytetracycline,6TMS,isomer #15	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3602.5	Semi standard non polar	33892256
Oxytetracycline,6TMS,isomer #16	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3600.7	Semi standard non polar	33892256
Oxytetracycline,6TMS,isomer #17	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3595.6	Semi standard non polar	33892256
Oxytetracycline,6TMS,isomer #18	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3592.3	Semi standard non polar	33892256
Oxytetracycline,6TMS,isomer #19	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3557.9	Semi standard non polar	33892256
Oxytetracycline,6TMS,isomer #2	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3575.1	Semi standard non polar	33892256
Oxytetracycline,6TMS,isomer #20	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3596.4	Semi standard non polar	33892256
Oxytetracycline,6TMS,isomer #21	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3610.6	Semi standard non polar	33892256
Oxytetracycline,6TMS,isomer #22	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O)[C@@H]12	3605.4	Semi standard non polar	33892256
Oxytetracycline,6TMS,isomer #3	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3537.2	Semi standard non polar	33892256
Oxytetracycline,6TMS,isomer #4	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3541.8	Semi standard non polar	33892256
Oxytetracycline,6TMS,isomer #5	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3601.3	Semi standard non polar	33892256
Oxytetracycline,6TMS,isomer #6	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3588.0	Semi standard non polar	33892256
Oxytetracycline,6TMS,isomer #7	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3562.1	Semi standard non polar	33892256
Oxytetracycline,6TMS,isomer #8	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3589.3	Semi standard non polar	33892256
Oxytetracycline,6TMS,isomer #9	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C)[C@@H]12	3584.9	Semi standard non polar	33892256
Oxytetracycline,1TBDMS,isomer #1	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	3812.9	Semi standard non polar	33892256
Oxytetracycline,1TBDMS,isomer #2	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3825.6	Semi standard non polar	33892256
Oxytetracycline,1TBDMS,isomer #3	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3843.8	Semi standard non polar	33892256
Oxytetracycline,1TBDMS,isomer #4	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3[C@H](O)[C@@H]12	3814.6	Semi standard non polar	33892256
Oxytetracycline,1TBDMS,isomer #5	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3854.5	Semi standard non polar	33892256
Oxytetracycline,1TBDMS,isomer #6	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3853.7	Semi standard non polar	33892256
Oxytetracycline,1TBDMS,isomer #7	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3892.0	Semi standard non polar	33892256
Oxytetracycline,2TBDMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	3985.8	Semi standard non polar	33892256
Oxytetracycline,2TBDMS,isomer #10	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3[C@H](O)[C@@H]12	3966.1	Semi standard non polar	33892256
Oxytetracycline,2TBDMS,isomer #11	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3988.4	Semi standard non polar	33892256
Oxytetracycline,2TBDMS,isomer #12	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	4017.0	Semi standard non polar	33892256
Oxytetracycline,2TBDMS,isomer #13	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	4018.0	Semi standard non polar	33892256
Oxytetracycline,2TBDMS,isomer #14	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3[C@H](O)[C@@H]12	4003.3	Semi standard non polar	33892256
Oxytetracycline,2TBDMS,isomer #15	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	4040.6	Semi standard non polar	33892256
Oxytetracycline,2TBDMS,isomer #16	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3[C@H](O)[C@@H]12	3989.2	Semi standard non polar	33892256
Oxytetracycline,2TBDMS,isomer #17	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3[C@H](O)[C@@H]12	3981.0	Semi standard non polar	33892256
Oxytetracycline,2TBDMS,isomer #18	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3[C@H](O)[C@@H]12	3993.7	Semi standard non polar	33892256
Oxytetracycline,2TBDMS,isomer #19	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	4031.6	Semi standard non polar	33892256
Oxytetracycline,2TBDMS,isomer #2	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	3994.2	Semi standard non polar	33892256
Oxytetracycline,2TBDMS,isomer #20	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	4030.2	Semi standard non polar	33892256
Oxytetracycline,2TBDMS,isomer #21	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	4019.3	Semi standard non polar	33892256
Oxytetracycline,2TBDMS,isomer #22	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	4035.1	Semi standard non polar	33892256
Oxytetracycline,2TBDMS,isomer #3	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	3955.7	Semi standard non polar	33892256
Oxytetracycline,2TBDMS,isomer #4	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	3984.9	Semi standard non polar	33892256
Oxytetracycline,2TBDMS,isomer #5	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	3967.0	Semi standard non polar	33892256
Oxytetracycline,2TBDMS,isomer #6	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	3978.6	Semi standard non polar	33892256
Oxytetracycline,2TBDMS,isomer #7	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3964.4	Semi standard non polar	33892256
Oxytetracycline,2TBDMS,isomer #8	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	3975.5	Semi standard non polar	33892256
Oxytetracycline,2TBDMS,isomer #9	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	4009.7	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4162.2	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #10	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4175.4	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #11	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4142.4	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #12	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4096.6	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #13	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4185.1	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #14	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4146.6	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #15	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4109.9	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #16	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4152.3	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #17	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	4147.8	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #18	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	4170.3	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #19	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3[C@H](O)[C@@H]12	4130.8	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #2	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4115.1	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #20	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	4096.4	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #21	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	4193.9	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #22	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3[C@H](O)[C@@H]12	4153.3	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #23	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	4129.1	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #24	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3[C@H](O)[C@@H]12	4203.2	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #25	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	4188.2	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #26	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3[C@H](O)[C@@H]12	4124.3	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #27	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	4154.6	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #28	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	4193.0	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #29	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3[C@H](O)[C@@H]12	4181.5	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #3	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4157.5	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #30	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	4162.4	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #31	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3[C@H](O)[C@@H]12	4199.4	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #32	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	4197.1	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #33	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3[C@H](O)[C@@H]12	4191.3	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #34	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	4215.0	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #35	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3[C@H](O)[C@@H]12	4164.9	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #36	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3[C@H](O)[C@@H]12	4107.5	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #37	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3[C@H](O)[C@@H]12	4154.4	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #38	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3[C@H](O)[C@@H]12	4166.2	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #39	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	4150.0	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #4	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4140.5	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #40	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	4190.2	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #41	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	4159.5	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #5	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4099.2	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #6	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4143.5	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #7	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4184.8	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #8	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4156.7	Semi standard non polar	33892256
Oxytetracycline,3TBDMS,isomer #9	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4132.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Oxytetracycline GC-MS (Non-derivatized) - 70eV, Positive	splash10-059w-9775700000-352b3c97029629bdf6de	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxytetracycline GC-MS (3 TMS) - 70eV, Positive	splash10-03di-3063009000-aa89d9ddee9caea8ebdc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxytetracycline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxytetracycline 10V, Positive-QTOF	splash10-002f-0000900000-da39983197f199b0cc13	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxytetracycline 20V, Positive-QTOF	splash10-004l-0000900000-f236df84f8ef8113e167	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxytetracycline 40V, Positive-QTOF	splash10-004i-3239700000-c08203bbbefab1ff8d6a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxytetracycline 10V, Negative-QTOF	splash10-0a4i-0001900000-4037530eb747d1418771	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxytetracycline 20V, Negative-QTOF	splash10-0295-0236900000-c490454f643a14ddc0e7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxytetracycline 40V, Negative-QTOF	splash10-000f-8496000000-e06d26bc8c0a9a6c0d79	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxytetracycline 10V, Positive-QTOF	splash10-0006-0000900000-4207f777fe00b10480ae	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxytetracycline 20V, Positive-QTOF	splash10-004l-0000900000-08915c90c150acb59d05	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxytetracycline 40V, Positive-QTOF	splash10-00dl-4597700000-dfeff690edd73eefaa20	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxytetracycline 10V, Negative-QTOF	splash10-0a4i-0001900000-38432ea0636d7cebf0ea	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxytetracycline 20V, Negative-QTOF	splash10-052f-2024900000-b3986f27e5056b235571	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxytetracycline 40V, Negative-QTOF	splash10-0076-3291400000-baea655f6f2c960f138b	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Oxytetracycline Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00595	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00595	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002390

KNApSAcK ID

Not Available

Chemspider ID

10482174

KEGG Compound ID

C06624

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Oxytetracycline

METLIN ID

Not Available

PubChem Compound

54715139

PDB ID

OTC

ChEBI ID

27701

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Solis Y, Chavarria G, Garcia F, Rodriguez C: Exposure of a Tropical Soil to MG/KG of Oxytetracycline Elicits Hormetic Responses in the Catabolic Activities of Its Microbial Community. Dose Response. 2011;9(3):434-41. doi: 10.2203/dose-response.10-045.Rodriguez. Epub 2011 Apr 30. [PubMed:22013404 ]
Ci X, Chu X, Chen C, Li X, Yan S, Wang X, Yang Y, Deng X: Oxytetracycline attenuates allergic airway inflammation in mice via inhibition of the NF-kappaB pathway. J Clin Immunol. 2011 Apr;31(2):216-27. doi: 10.1007/s10875-010-9481-7. Epub 2010 Dec 7. [PubMed:21136283 ]
Sundell K, Wiklund T: Effect of biofilm formation on antimicrobial tolerance of Flavobacterium psychrophilum. J Fish Dis. 2011 May;34(5):373-83. doi: 10.1111/j.1365-2761.2011.01250.x. Epub 2011 Mar 24. [PubMed:21488905 ]
Le Breton MH, Savoy-Perroud MC, Diserens JM: Validation and comparison of the Copan Milk Test and Delvotest SP-NT for the detection of antimicrobials in milk. Anal Chim Acta. 2007 Mar 14;586(1-2):280-3. Epub 2006 Dec 2. [PubMed:17386724 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Transporters

Enzyme Details

1. Solute carrier family 22 member 11

General function:: Involved in transporter activity
Specific function:: Mediates saturable uptake of estrone sulfate, dehydroepiandrosterone sulfate and related compounds
Gene Name:: SLC22A11
Uniprot ID:: Q9NSA0
Molecular weight:: 59970.9

References

Babu E, Takeda M, Narikawa S, Kobayashi Y, Yamamoto T, Cha SH, Sekine T, Sakthisekaran D, Endou H: Human organic anion transporters mediate the transport of tetracycline. Jpn J Pharmacol. 2002 Jan;88(1):69-76. [PubMed:11855680 ]

Enzyme Details

2. Solute carrier family 22 member 6

General function:: Involved in ion transmembrane transporter activity
Specific function:: Involved in the renal elimination of endogenous and exogenous organic anions. Functions as organic anion exchanger when the uptake of one molecule of organic anion is coupled with an efflux of one molecule of endogenous dicarboxylic acid (glutarate, ketoglutarate, etc). Mediates the sodium-independent uptake of 2,3-dimercapto-1-propanesulfonic acid (DMPS). Mediates the sodium-independent uptake of p- aminohippurate (PAH), ochratoxin (OTA), acyclovir (ACV), 3'-azido- 3-'deoxythymidine (AZT), cimetidine (CMD), 2,4-dichloro- phenoxyacetate (2,4-D), hippurate (HA), indoleacetate (IA), indoxyl sulfate (IS) and 3-carboxy-4-methyl-5-propyl-2- furanpropionate (CMPF), cidofovir, adefovir, 9-(2- phosphonylmethoxyethyl) guanine (PMEG), 9-(2- phosphonylmethoxyethyl) diaminopurine (PMEDAP) and edaravone sulfate. PAH uptake is inhibited by p- chloromercuribenzenesulphonate (PCMBS), diethyl pyrocarbonate (DEPC), sulindac, diclofenac, carprofen, glutarate and okadaic acid. PAH uptake is inhibited by benzothiazolylcysteine (BTC), S-chlorotrifluoroethylcysteine (CTFC), cysteine S-conjugates S-dichlorovinylcysteine (DCVC), furosemide, steviol, phorbol 12-myristate 13-acetate (PMA), calcium ionophore A23187, benzylpenicillin, furosemide, indomethacin, bumetamide, losartan, probenecid, phenol red, urate, and alpha-ketoglutarate
Gene Name:: SLC22A6
Uniprot ID:: Q4U2R8
Molecular weight:: 61815.8

References

Babu E, Takeda M, Narikawa S, Kobayashi Y, Yamamoto T, Cha SH, Sekine T, Sakthisekaran D, Endou H: Human organic anion transporters mediate the transport of tetracycline. Jpn J Pharmacol. 2002 Jan;88(1):69-76. [PubMed:11855680 ]

Enzyme Details

3. Solute carrier family 22 member 7

General function:: Involved in transmembrane transport
Specific function:: Mediates sodium-independent multispecific organic anion transport. Transport of prostaglandin E2, prostaglandin F2, tetracycline, bumetanide, estrone sulfate, glutarate, dehydroepiandrosterone sulfate, allopurinol, 5-fluorouracil, paclitaxel, L-ascorbic acid, salicylate, ethotrexate, and alpha- ketoglutarate
Gene Name:: SLC22A7
Uniprot ID:: Q9Y694
Molecular weight:: 60025.0

References

Babu E, Takeda M, Narikawa S, Kobayashi Y, Yamamoto T, Cha SH, Sekine T, Sakthisekaran D, Endou H: Human organic anion transporters mediate the transport of tetracycline. Jpn J Pharmacol. 2002 Jan;88(1):69-76. [PubMed:11855680 ]

Showing metabocard for Oxytetracycline (HMDB0014733)

MOL for HMDB0014733 (Oxytetracycline)

3D MOL for HMDB0014733 (Oxytetracycline)

3D SDF for HMDB0014733 (Oxytetracycline)

3D-SDF for HMDB0014733 (Oxytetracycline)

PDB for HMDB0014733 (Oxytetracycline)

3D PDB for HMDB0014733 (Oxytetracycline)

SMILES for HMDB0014733 (Oxytetracycline)

INCHI for HMDB0014733 (Oxytetracycline)

Structure for HMDB0014733 (Oxytetracycline)

3D Structure for HMDB0014733 (Oxytetracycline)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Transporters

References

References

References