Hmdb loader

Showing metabocard for Clomocycline (HMDB0014596)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:49 UTC
Update Date2022-03-07 02:51:40 UTC
HMDB IDHMDB0014596
Secondary Accession Numbers
  • HMDB14596
Metabolite Identification
Common NameClomocycline
DescriptionClomocycline is only found in individuals that have used or taken this drug. It is a tetracycline antibiotic.Clomocycline 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. Clomocycline is lipophilic and can easily pass through the cell membrane or passively diffuses through porin channels in the bacterial membrane.
Structure
Data?1582753197
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014596 (Clomocycline)

 
  Mrv0541 02231214412D          
 
 37 40  0  0  1  0            999 V2000
    3.0938  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9516  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9516  -13.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2372  -13.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6661  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806  -14.4375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3806  -13.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6661  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8095  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8095  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950  -13.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8082  -12.3751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8082  -15.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372  -15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6661  -15.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950  -15.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5374  -14.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2488  -14.4473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9449  -14.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6488  -14.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0950  -12.3751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730  -11.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3806  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 12 37  1  6  0  0  0
M  END
Download

3D MOL for HMDB0014596 (Clomocycline)

HMDB0014596
     RDKit          3D
Clomocycline
 60 63  0  0  0  0  0  0  0  0999 V2000
   -3.6751   -2.5194   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -2.3483    1.1672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878   -3.6325    1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328   -1.3088    1.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5913   -0.0118    0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1357    0.6290    2.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    0.5864   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3621    1.8861   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334    2.3918    0.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034    2.5731   -1.5789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800    3.8505   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755    4.7322   -0.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -0.1204   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352   -0.0786   -2.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686   -0.9108   -1.1088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8730   -1.9511   -2.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -0.0553   -1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    0.8474   -2.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073   -0.0922   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474    0.8265   -1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    1.3555   -2.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118    1.1068   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031    1.9725   -0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886    2.6144   -2.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6992    2.2367   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7645    1.6235    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    0.7458    1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991    0.0621    3.0684 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.4710    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -0.4706    1.1669 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3303   -1.6677    1.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    0.2248    2.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -0.9843    0.1797 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4735   -1.3902    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -1.5751    0.1988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1475   -2.8650   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4361   -3.3277    0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080   -1.6101   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -4.2110    0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -4.2306    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -3.4523    2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -1.2855    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725    0.3872    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237    2.1767   -2.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235    3.7994   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192    4.2643   -2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569    4.9887   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066   -1.5065   -2.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    0.4714   -3.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455    2.5770   -2.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795    2.9156   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6323    1.8405    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621   -1.6182    2.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780   -2.6115    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582   -1.8417    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193    1.0753    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358   -1.9268   -0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7392   -2.3133    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537   -2.6993    0.0249 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  6
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 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
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 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  1
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 33 34  1  0
 34 35  1  0
 35  4  1  0
 35 15  1  0
 33 19  1  0
 29 22  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  1
  6 43  1  0
 10 44  1  0
 11 45  1  0
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 12 47  1  0
 16 48  1  0
 18 49  1  0
 24 50  1  0
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 31 53  1  0
 31 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  6
 34 58  1  0
 34 59  1  0
 35 60  1  6
M  END
Download

3D SDF for HMDB0014596 (Clomocycline)

 
  Mrv0541 02231214412D          
 
 37 40  0  0  1  0            999 V2000
    3.0938  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9516  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9516  -13.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2372  -13.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6661  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806  -14.4375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3806  -13.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6661  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8095  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8095  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950  -13.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8082  -12.3751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8082  -15.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372  -15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6661  -15.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950  -15.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5374  -14.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2488  -14.4473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9449  -14.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6488  -14.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5371  -15.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5374  -13.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239  -12.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9516  -12.7876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806  -12.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950  -12.3751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730  -11.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8020  -11.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
  6 19  1  0  0  0  0
  3 20  1  0  0  0  0
  7 21  2  0  0  0  0
 11 22  1  0  0  0  0
 15 23  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  2  0  0  0  0
 17 29  1  0  0  0  0
 10 30  1  6  0  0  0
 10 31  1  1  0  0  0
  9 32  1  6  0  0  0
 13 33  1  6  0  0  0
 18 34  1  6  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 12 37  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0014596

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(=O)NCO)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC(Cl)=C1[C@@]3(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,27-28,30-31,34-35H,6-7H2,1-3H3,(H,25,33)/t8-,9-,16-,22-,23-/m0/s1

> <INCHI_KEY>
GJGDLRSSCNAKGL-KMVLDZISSA-N

> <FORMULA>
C23H25ClN2O9

> <MOLECULAR_WEIGHT>
508.906

> <EXACT_MASS>
508.124858115

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
49.28660430849736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-N-(hydroxymethyl)-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-3.2647724806416107

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.395693087131214

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.01265563181428142

> <JCHEM_PKA_STRONGEST_BASIC>
8.229471529908187

> <JCHEM_POLAR_SURFACE_AREA>
187.85999999999999

> <JCHEM_REFRACTIVITY>
124.99159999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
甲氯环素

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0014596 (Clomocycline)

HMDB0014596
     RDKit          3D
Clomocycline
 60 63  0  0  0  0  0  0  0  0999 V2000
   -3.6751   -2.5194   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -2.3483    1.1672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878   -3.6325    1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328   -1.3088    1.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5913   -0.0118    0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1357    0.6290    2.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    0.5864   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3621    1.8861   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334    2.3918    0.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034    2.5731   -1.5789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800    3.8505   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755    4.7322   -0.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -0.1204   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352   -0.0786   -2.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686   -0.9108   -1.1088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8730   -1.9511   -2.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -0.0553   -1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    0.8474   -2.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073   -0.0922   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474    0.8265   -1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    1.3555   -2.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118    1.1068   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031    1.9725   -0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886    2.6144   -2.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6992    2.2367   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7645    1.6235    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    0.7458    1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991    0.0621    3.0684 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.4710    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -0.4706    1.1669 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3303   -1.6677    1.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    0.2248    2.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -0.9843    0.1797 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4735   -1.3902    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -1.5751    0.1988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1475   -2.8650   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4361   -3.3277    0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080   -1.6101   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -4.2110    0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -4.2306    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -3.4523    2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -1.2855    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725    0.3872    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237    2.1767   -2.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235    3.7994   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192    4.2643   -2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569    4.9887   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066   -1.5065   -2.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    0.4714   -3.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455    2.5770   -2.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795    2.9156   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6323    1.8405    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621   -1.6182    2.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780   -2.6115    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582   -1.8417    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193    1.0753    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358   -1.9268   -0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910   -0.6154    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392   -2.3133    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537   -2.6993    0.0249 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  1
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35  4  1  0
 35 15  1  0
 33 19  1  0
 29 22  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  1
  6 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 16 48  1  0
 18 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 31 53  1  0
 31 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  6
 34 58  1  0
 34 59  1  0
 35 60  1  6
M  END
Download

PDB for HMDB0014596 (Clomocycline)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       5.775 -25.410   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.775 -26.950   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.109 -27.720   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.442 -26.950   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.442 -25.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.109 -24.640   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.776 -27.720   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.110 -26.950   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.110 -25.410   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.776 -24.640   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.443 -27.720   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.777 -26.950   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.777 -25.410   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.443 -24.640   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.111 -27.720   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.444 -26.950   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.444 -25.410   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.111 -24.640   0.000  0.00  0.00           C+0
HETATM   19 Cl   UNK     0       7.109 -23.100   0.000  0.00  0.00          Cl+0
HETATM   20  O   UNK     0       7.109 -29.260   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.776 -29.260   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.443 -29.260   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      15.111 -29.260   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      17.803 -27.735   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      19.131 -26.968   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      20.430 -27.719   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      21.744 -26.960   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      17.803 -29.260   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      17.803 -24.625   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.776 -23.100   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.445 -23.871   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0      11.110 -23.870   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      13.777 -23.870   0.000  0.00  0.00           H+0
HETATM   34  N   UNK     0      15.111 -23.100   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      13.763 -22.322   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.430 -22.338   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.777 -28.490   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1   19                                                  
CONECT    7    4    8   21                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10   14   32                                             
CONECT   10    9    5   30   31                                             
CONECT   11    8   12   22                                                  
CONECT   12   11   13   15   37                                             
CONECT   13   12   14   18   33                                             
CONECT   14   13    9                                                       
CONECT   15   12   16   23                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18   29                                                  
CONECT   18   17   13   34                                                  
CONECT   19    6                                                            
CONECT   20    3                                                            
CONECT   21    7                                                            
CONECT   22   11                                                            
CONECT   23   15                                                            
CONECT   24   16   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   24                                                            
CONECT   29   17                                                            
CONECT   30   10                                                            
CONECT   31   10                                                            
CONECT   32    9                                                            
CONECT   33   13                                                            
CONECT   34   18   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   12                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END
Download

3D PDB for HMDB0014596 (Clomocycline)

COMPND    HMDB0014596
HETATM    1  C1  UNL     1      -3.675  -2.519  -0.023  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.916  -2.348   1.167  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.388  -3.632   1.611  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.933  -1.309   1.156  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.591  -0.012   0.959  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.136   0.629   2.050  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.696   0.586  -0.214  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.362   1.886  -0.377  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.833   2.392   0.684  1.00  0.00           O  
HETATM   10  N2  UNL     1      -3.503   2.573  -1.579  1.00  0.00           N  
HETATM   11  C7  UNL     1      -4.180   3.850  -1.625  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.476   4.732  -0.785  1.00  0.00           O  
HETATM   13  C8  UNL     1      -2.117  -0.120  -1.340  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.635  -0.079  -2.473  1.00  0.00           O  
HETATM   15  C9  UNL     1      -0.869  -0.911  -1.109  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.873  -1.951  -2.108  1.00  0.00           O  
HETATM   17  C10 UNL     1       0.242  -0.055  -1.501  1.00  0.00           C  
HETATM   18  O6  UNL     1       0.032   0.847  -2.571  1.00  0.00           O  
HETATM   19  C11 UNL     1       1.407  -0.092  -0.907  1.00  0.00           C  
HETATM   20  C12 UNL     1       2.447   0.827  -1.405  1.00  0.00           C  
HETATM   21  O7  UNL     1       2.295   1.355  -2.556  1.00  0.00           O  
HETATM   22  C13 UNL     1       3.612   1.107  -0.582  1.00  0.00           C  
HETATM   23  C14 UNL     1       4.603   1.972  -0.981  1.00  0.00           C  
HETATM   24  O8  UNL     1       4.589   2.614  -2.181  1.00  0.00           O  
HETATM   25  C15 UNL     1       5.699   2.237  -0.147  1.00  0.00           C  
HETATM   26  C16 UNL     1       5.765   1.624   1.061  1.00  0.00           C  
HETATM   27  C17 UNL     1       4.766   0.746   1.472  1.00  0.00           C  
HETATM   28 CL1  UNL     1       4.999   0.062   3.068  1.00  0.00          CL  
HETATM   29  C18 UNL     1       3.680   0.471   0.667  1.00  0.00           C  
HETATM   30  C19 UNL     1       2.684  -0.471   1.167  1.00  0.00           C  
HETATM   31  C20 UNL     1       3.330  -1.668   1.895  1.00  0.00           C  
HETATM   32  O9  UNL     1       1.952   0.225   2.164  1.00  0.00           O  
HETATM   33  C21 UNL     1       1.680  -0.984   0.180  1.00  0.00           C  
HETATM   34  C22 UNL     1       0.473  -1.390   0.981  1.00  0.00           C  
HETATM   35  C23 UNL     1      -0.777  -1.575   0.199  1.00  0.00           C  
HETATM   36  H1  UNL     1      -3.147  -2.865  -0.908  1.00  0.00           H  
HETATM   37  H2  UNL     1      -4.436  -3.328   0.199  1.00  0.00           H  
HETATM   38  H3  UNL     1      -4.308  -1.610  -0.179  1.00  0.00           H  
HETATM   39  H4  UNL     1      -2.028  -4.211   0.717  1.00  0.00           H  
HETATM   40  H5  UNL     1      -3.163  -4.231   2.131  1.00  0.00           H  
HETATM   41  H6  UNL     1      -1.508  -3.452   2.262  1.00  0.00           H  
HETATM   42  H7  UNL     1      -1.527  -1.286   2.220  1.00  0.00           H  
HETATM   43  H8  UNL     1      -4.072   0.387   2.366  1.00  0.00           H  
HETATM   44  H9  UNL     1      -3.124   2.177  -2.459  1.00  0.00           H  
HETATM   45  H10 UNL     1      -5.224   3.799  -1.254  1.00  0.00           H  
HETATM   46  H11 UNL     1      -4.219   4.264  -2.662  1.00  0.00           H  
HETATM   47  H12 UNL     1      -2.657   4.989  -1.297  1.00  0.00           H  
HETATM   48  H13 UNL     1      -1.207  -1.506  -2.938  1.00  0.00           H  
HETATM   49  H14 UNL     1       0.038   0.471  -3.503  1.00  0.00           H  
HETATM   50  H15 UNL     1       3.946   2.577  -2.892  1.00  0.00           H  
HETATM   51  H16 UNL     1       6.480   2.916  -0.456  1.00  0.00           H  
HETATM   52  H17 UNL     1       6.632   1.840   1.708  1.00  0.00           H  
HETATM   53  H18 UNL     1       3.162  -1.618   2.984  1.00  0.00           H  
HETATM   54  H19 UNL     1       2.778  -2.611   1.584  1.00  0.00           H  
HETATM   55  H20 UNL     1       4.358  -1.842   1.575  1.00  0.00           H  
HETATM   56  H21 UNL     1       1.619   1.075   1.735  1.00  0.00           H  
HETATM   57  H22 UNL     1       2.136  -1.927  -0.265  1.00  0.00           H  
HETATM   58  H23 UNL     1       0.291  -0.615   1.756  1.00  0.00           H  
HETATM   59  H24 UNL     1       0.739  -2.313   1.532  1.00  0.00           H  
HETATM   60  H25 UNL     1      -0.854  -2.699   0.025  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4
CONECT    3   39   40   41
CONECT    4    5   35   42
CONECT    5    6    7    7
CONECT    6   43
CONECT    7    8   13
CONECT    8    9    9   10
CONECT   10   11   44
CONECT   11   12   45   46
CONECT   12   47
CONECT   13   14   14   15
CONECT   15   16   17   35
CONECT   16   48
CONECT   17   18   19   19
CONECT   18   49
CONECT   19   20   33
CONECT   20   21   21   22
CONECT   22   23   23   29
CONECT   23   24   25
CONECT   24   50
CONECT   25   26   26   51
CONECT   26   27   52
CONECT   27   28   29   29
CONECT   29   30
CONECT   30   31   32   33
CONECT   31   53   54   55
CONECT   32   56
CONECT   33   34   57
CONECT   34   35   58   59
CONECT   35   60
END
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SMILES for HMDB0014596 (Clomocycline)

[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(=O)NCO)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC(Cl)=C1[C@@]3(C)O
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INCHI for HMDB0014596 (Clomocycline)

InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,27-28,30-31,34-35H,6-7H2,1-3H3,(H,25,33)/t8-,9-,16-,22-,23-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
ChlormethylenecyclineChEBI
ClomocyclinaChEBI
ClomocyclinumChEBI
Chemical FormulaC23H25ClN2O9
Average Molecular Weight508.906
Monoisotopic Molecular Weight508.124858115
IUPAC Name(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-N-(hydroxymethyl)-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
Traditional Name甲氯环素
CAS Registry Number1181-54-0
SMILES
[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(=O)NCO)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC(Cl)=C1[C@@]3(C)O
InChI Identifier
InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,27-28,30-31,34-35H,6-7H2,1-3H3,(H,25,33)/t8-,9-,16-,22-,23-/m0/s1
InChI KeyGJGDLRSSCNAKGL-KMVLDZISSA-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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassTetracyclines
Sub ClassNot Available
Direct ParentTetracyclines
Alternative Parents
Substituents
  • Tetracycline
  • Naphthacene
  • Tetracene
  • Anthracene carboxylic acid or derivatives
  • Tetralin
  • Aryl ketone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Cyclohexenone
  • Aralkylamine
  • Aryl chloride
  • Aryl halide
  • Benzenoid
  • Vinylogous acid
  • Tertiary alcohol
  • Amino acid or derivatives
  • Carboxamide group
  • Ketone
  • Secondary carboxylic acid amide
  • Tertiary aliphatic amine
  • Tertiary amine
  • Polyol
  • Alkanolamine
  • Carboxylic acid derivative
  • Enol
  • Organic nitrogen compound
  • Amine
  • Organic oxide
  • Hydrocarbon derivative
  • Organohalogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organochloride
  • Alcohol
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.77 g/LNot Available
LogP0.2Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.77 g/LALOGPS
logP-0.45ALOGPS
logP-3.3ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)0.013ChemAxon
pKa (Strongest Basic)8.23ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area187.86 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity124.99 m³·mol⁻¹ChemAxon
Polarizability49.29 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-239.65830932474
DeepCCS[M+Na]+214.11630932474
AllCCS[M+H]+210.932859911
AllCCS[M+H-H2O]+209.132859911
AllCCS[M+NH4]+212.632859911
AllCCS[M+Na]+213.032859911
AllCCS[M-H]-215.132859911
AllCCS[M+Na-2H]-216.332859911
AllCCS[M+HCOO]-217.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.3.52 minutes32390414
Predicted by Siyang on May 30, 202210.9721 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.46 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid271.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid940.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid196.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid94.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid166.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid66.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid343.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid371.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)982.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid658.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid125.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1243.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid218.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid281.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate370.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA227.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water282.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Clomocycline[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(=O)NCO)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC(Cl)=C1[C@@]3(C)O5618.2Standard polar33892256
Clomocycline[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(=O)NCO)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC(Cl)=C1[C@@]3(C)O2788.9Standard non polar33892256
Clomocycline[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(=O)NCO)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC(Cl)=C1[C@@]3(C)O4162.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Clomocycline,1TMS,isomer #1CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123757.3Semi standard non polar33892256
Clomocycline,1TMS,isomer #2CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123865.3Semi standard non polar33892256
Clomocycline,1TMS,isomer #3CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123870.0Semi standard non polar33892256
Clomocycline,1TMS,isomer #4CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123776.6Semi standard non polar33892256
Clomocycline,1TMS,isomer #5CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123856.6Semi standard non polar33892256
Clomocycline,1TMS,isomer #6CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123840.4Semi standard non polar33892256
Clomocycline,1TMS,isomer #7CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123832.6Semi standard non polar33892256
Clomocycline,2TMS,isomer #1CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123637.7Semi standard non polar33892256
Clomocycline,2TMS,isomer #10CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123750.5Semi standard non polar33892256
Clomocycline,2TMS,isomer #11CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123754.6Semi standard non polar33892256
Clomocycline,2TMS,isomer #12CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123705.2Semi standard non polar33892256
Clomocycline,2TMS,isomer #13CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123776.8Semi standard non polar33892256
Clomocycline,2TMS,isomer #14CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123745.4Semi standard non polar33892256
Clomocycline,2TMS,isomer #15CN(C)[C@@H]1C(O)=C(C(=O)N(CO[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123741.1Semi standard non polar33892256
Clomocycline,2TMS,isomer #16CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123720.7Semi standard non polar33892256
Clomocycline,2TMS,isomer #17CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123685.1Semi standard non polar33892256
Clomocycline,2TMS,isomer #18CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123699.2Semi standard non polar33892256
Clomocycline,2TMS,isomer #19CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123765.1Semi standard non polar33892256
Clomocycline,2TMS,isomer #2CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123691.4Semi standard non polar33892256
Clomocycline,2TMS,isomer #20CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123764.6Semi standard non polar33892256
Clomocycline,2TMS,isomer #21CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123733.7Semi standard non polar33892256
Clomocycline,2TMS,isomer #3CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123697.0Semi standard non polar33892256
Clomocycline,2TMS,isomer #4CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123706.5Semi standard non polar33892256
Clomocycline,2TMS,isomer #5CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123673.3Semi standard non polar33892256
Clomocycline,2TMS,isomer #6CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123645.6Semi standard non polar33892256
Clomocycline,2TMS,isomer #7CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123719.3Semi standard non polar33892256
Clomocycline,2TMS,isomer #8CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123780.9Semi standard non polar33892256
Clomocycline,2TMS,isomer #9CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123778.9Semi standard non polar33892256
Clomocycline,3TMS,isomer #1CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123621.5Semi standard non polar33892256
Clomocycline,3TMS,isomer #10CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123707.2Semi standard non polar33892256
Clomocycline,3TMS,isomer #11CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123662.9Semi standard non polar33892256
Clomocycline,3TMS,isomer #12CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123646.4Semi standard non polar33892256
Clomocycline,3TMS,isomer #13CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123691.7Semi standard non polar33892256
Clomocycline,3TMS,isomer #14CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123660.4Semi standard non polar33892256
Clomocycline,3TMS,isomer #15CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123607.8Semi standard non polar33892256
Clomocycline,3TMS,isomer #16CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123688.5Semi standard non polar33892256
Clomocycline,3TMS,isomer #17CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123711.6Semi standard non polar33892256
Clomocycline,3TMS,isomer #18CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123660.1Semi standard non polar33892256
Clomocycline,3TMS,isomer #19CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123666.8Semi standard non polar33892256
Clomocycline,3TMS,isomer #2CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123639.2Semi standard non polar33892256
Clomocycline,3TMS,isomer #20CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123754.8Semi standard non polar33892256
Clomocycline,3TMS,isomer #21CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123703.3Semi standard non polar33892256
Clomocycline,3TMS,isomer #22CN(C)[C@@H]1C(O)=C(C(=O)N(CO[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123709.4Semi standard non polar33892256
Clomocycline,3TMS,isomer #23CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123736.7Semi standard non polar33892256
Clomocycline,3TMS,isomer #24CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123731.1Semi standard non polar33892256
Clomocycline,3TMS,isomer #25CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123697.9Semi standard non polar33892256
Clomocycline,3TMS,isomer #26CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123711.5Semi standard non polar33892256
Clomocycline,3TMS,isomer #27CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123662.8Semi standard non polar33892256
Clomocycline,3TMS,isomer #28CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123656.6Semi standard non polar33892256
Clomocycline,3TMS,isomer #29CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123737.7Semi standard non polar33892256
Clomocycline,3TMS,isomer #3CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123656.5Semi standard non polar33892256
Clomocycline,3TMS,isomer #30CN(C)[C@@H]1C(O)=C(C(=O)N(CO[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123716.7Semi standard non polar33892256
Clomocycline,3TMS,isomer #31CN(C)[C@@H]1C(O)=C(C(=O)N(CO[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123682.9Semi standard non polar33892256
Clomocycline,3TMS,isomer #32CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123699.4Semi standard non polar33892256
Clomocycline,3TMS,isomer #33CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123688.0Semi standard non polar33892256
Clomocycline,3TMS,isomer #34CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123652.2Semi standard non polar33892256
Clomocycline,3TMS,isomer #35CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123718.7Semi standard non polar33892256
Clomocycline,3TMS,isomer #4CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123611.7Semi standard non polar33892256
Clomocycline,3TMS,isomer #5CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123591.0Semi standard non polar33892256
Clomocycline,3TMS,isomer #6CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123679.5Semi standard non polar33892256
Clomocycline,3TMS,isomer #7CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123699.2Semi standard non polar33892256
Clomocycline,3TMS,isomer #8CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123648.6Semi standard non polar33892256
Clomocycline,3TMS,isomer #9CN(C)[C@@H]1C(O)=C(C(=O)N(CO[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123630.9Semi standard non polar33892256
Clomocycline,4TMS,isomer #1CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123658.9Semi standard non polar33892256
Clomocycline,4TMS,isomer #10CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123585.9Semi standard non polar33892256
Clomocycline,4TMS,isomer #11CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123715.8Semi standard non polar33892256
Clomocycline,4TMS,isomer #12CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123659.6Semi standard non polar33892256
Clomocycline,4TMS,isomer #13CN(C)[C@@H]1C(O)=C(C(=O)N(CO[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123656.0Semi standard non polar33892256
Clomocycline,4TMS,isomer #14CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123688.9Semi standard non polar33892256
Clomocycline,4TMS,isomer #15CN(C)[C@@H]1C(O)=C(C(=O)N(CO[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123680.1Semi standard non polar33892256
Clomocycline,4TMS,isomer #16CN(C)[C@@H]1C(O)=C(C(=O)N(CO[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123622.0Semi standard non polar33892256
Clomocycline,4TMS,isomer #17CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123696.2Semi standard non polar33892256
Clomocycline,4TMS,isomer #18CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123680.8Semi standard non polar33892256
Clomocycline,4TMS,isomer #19CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123628.5Semi standard non polar33892256
Clomocycline,4TMS,isomer #2CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123677.5Semi standard non polar33892256
Clomocycline,4TMS,isomer #20CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123652.8Semi standard non polar33892256
Clomocycline,4TMS,isomer #21CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123724.3Semi standard non polar33892256
Clomocycline,4TMS,isomer #22CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123674.8Semi standard non polar33892256
Clomocycline,4TMS,isomer #23CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123659.4Semi standard non polar33892256
Clomocycline,4TMS,isomer #24CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123701.8Semi standard non polar33892256
Clomocycline,4TMS,isomer #25CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123677.1Semi standard non polar33892256
Clomocycline,4TMS,isomer #26CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123642.2Semi standard non polar33892256
Clomocycline,4TMS,isomer #27CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123731.0Semi standard non polar33892256
Clomocycline,4TMS,isomer #28CN(C)[C@@H]1C(O)=C(C(=O)N(CO[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123724.1Semi standard non polar33892256
Clomocycline,4TMS,isomer #29CN(C)[C@@H]1C(O)=C(C(=O)N(CO[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123685.6Semi standard non polar33892256
Clomocycline,4TMS,isomer #3CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123625.2Semi standard non polar33892256
Clomocycline,4TMS,isomer #30CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123718.5Semi standard non polar33892256
Clomocycline,4TMS,isomer #31CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123694.8Semi standard non polar33892256
Clomocycline,4TMS,isomer #32CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123689.4Semi standard non polar33892256
Clomocycline,4TMS,isomer #33CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123645.9Semi standard non polar33892256
Clomocycline,4TMS,isomer #34CN(C)[C@@H]1C(O)=C(C(=O)N(CO[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123711.1Semi standard non polar33892256
Clomocycline,4TMS,isomer #35CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123675.3Semi standard non polar33892256
Clomocycline,4TMS,isomer #4CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123613.2Semi standard non polar33892256
Clomocycline,4TMS,isomer #5CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123682.1Semi standard non polar33892256
Clomocycline,4TMS,isomer #6CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123639.8Semi standard non polar33892256
Clomocycline,4TMS,isomer #7CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123604.6Semi standard non polar33892256
Clomocycline,4TMS,isomer #8CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123659.2Semi standard non polar33892256
Clomocycline,4TMS,isomer #9CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123638.1Semi standard non polar33892256
Clomocycline,5TMS,isomer #1CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123727.9Semi standard non polar33892256
Clomocycline,5TMS,isomer #10CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123649.0Semi standard non polar33892256
Clomocycline,5TMS,isomer #11CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123718.0Semi standard non polar33892256
Clomocycline,5TMS,isomer #12CN(C)[C@@H]1C(O)=C(C(=O)N(CO[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123722.1Semi standard non polar33892256
Clomocycline,5TMS,isomer #13CN(C)[C@@H]1C(O)=C(C(=O)N(CO[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123668.8Semi standard non polar33892256
Clomocycline,5TMS,isomer #14CN(C)[C@@H]1C(O)=C(C(=O)N(CO[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123686.8Semi standard non polar33892256
Clomocycline,5TMS,isomer #15CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123693.7Semi standard non polar33892256
Clomocycline,5TMS,isomer #16CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123734.8Semi standard non polar33892256
Clomocycline,5TMS,isomer #17CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123713.5Semi standard non polar33892256
Clomocycline,5TMS,isomer #18CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123679.1Semi standard non polar33892256
Clomocycline,5TMS,isomer #19CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123694.9Semi standard non polar33892256
Clomocycline,5TMS,isomer #2CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123682.2Semi standard non polar33892256
Clomocycline,5TMS,isomer #20CN(C)[C@@H]1C(O)=C(C(=O)N(CO[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123739.2Semi standard non polar33892256
Clomocycline,5TMS,isomer #21CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123702.2Semi standard non polar33892256
Clomocycline,5TMS,isomer #3CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123657.1Semi standard non polar33892256
Clomocycline,5TMS,isomer #4CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123695.2Semi standard non polar33892256
Clomocycline,5TMS,isomer #5CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123677.2Semi standard non polar33892256
Clomocycline,5TMS,isomer #6CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123629.6Semi standard non polar33892256
Clomocycline,5TMS,isomer #7CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123705.1Semi standard non polar33892256
Clomocycline,5TMS,isomer #8CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]123668.2Semi standard non polar33892256
Clomocycline,5TMS,isomer #9CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]123628.3Semi standard non polar33892256
Clomocycline,1TBDMS,isomer #1CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124009.0Semi standard non polar33892256
Clomocycline,1TBDMS,isomer #2CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124074.5Semi standard non polar33892256
Clomocycline,1TBDMS,isomer #3CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124088.1Semi standard non polar33892256
Clomocycline,1TBDMS,isomer #4CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124032.7Semi standard non polar33892256
Clomocycline,1TBDMS,isomer #5CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124067.3Semi standard non polar33892256
Clomocycline,1TBDMS,isomer #6CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124048.1Semi standard non polar33892256
Clomocycline,1TBDMS,isomer #7CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124056.7Semi standard non polar33892256
Clomocycline,2TBDMS,isomer #1CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124100.5Semi standard non polar33892256
Clomocycline,2TBDMS,isomer #10CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124178.5Semi standard non polar33892256
Clomocycline,2TBDMS,isomer #11CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124166.5Semi standard non polar33892256
Clomocycline,2TBDMS,isomer #12CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124165.6Semi standard non polar33892256
Clomocycline,2TBDMS,isomer #13CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124216.8Semi standard non polar33892256
Clomocycline,2TBDMS,isomer #14CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124189.4Semi standard non polar33892256
Clomocycline,2TBDMS,isomer #15CN(C)[C@@H]1C(O)=C(C(=O)N(CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124176.6Semi standard non polar33892256
Clomocycline,2TBDMS,isomer #16CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124171.5Semi standard non polar33892256
Clomocycline,2TBDMS,isomer #17CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124148.8Semi standard non polar33892256
Clomocycline,2TBDMS,isomer #18CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N(CO)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124134.2Semi standard non polar33892256
Clomocycline,2TBDMS,isomer #19CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124204.2Semi standard non polar33892256
Clomocycline,2TBDMS,isomer #2CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124149.9Semi standard non polar33892256
Clomocycline,2TBDMS,isomer #20CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124171.9Semi standard non polar33892256
Clomocycline,2TBDMS,isomer #21CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124154.8Semi standard non polar33892256
Clomocycline,2TBDMS,isomer #3CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124153.4Semi standard non polar33892256
Clomocycline,2TBDMS,isomer #4CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124170.9Semi standard non polar33892256
Clomocycline,2TBDMS,isomer #5CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124120.4Semi standard non polar33892256
Clomocycline,2TBDMS,isomer #6CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124099.3Semi standard non polar33892256
Clomocycline,2TBDMS,isomer #7CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124173.1Semi standard non polar33892256
Clomocycline,2TBDMS,isomer #8CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124205.5Semi standard non polar33892256
Clomocycline,2TBDMS,isomer #9CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124208.1Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #1CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124260.1Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #10CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124310.1Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #11CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124255.2Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #12CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124259.6Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #13CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124299.3Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #14CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124275.5Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #15CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124227.7Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #16CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124326.9Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #17CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124331.5Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #18CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124297.9Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #19CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N(CO)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124279.5Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #2CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124262.9Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #20CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124364.0Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #21CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124318.9Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #22CN(C)[C@@H]1C(O)=C(C(=O)N(CO[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)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124313.0Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #23CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124328.1Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #24CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124322.9Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #25CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124291.5Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #26CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124343.8Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #27CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124311.2Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #28CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N(CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124279.7Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #29CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124365.9Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #3CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124276.7Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #30CN(C)[C@@H]1C(O)=C(C(=O)N(CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124333.3Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #31CN(C)[C@@H]1C(O)=C(C(=O)N(CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124304.0Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #32CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124329.5Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #33CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N(CO)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124287.8Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #34CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N(CO)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124263.5Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #35CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124320.0Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #4CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124234.3Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #5CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N(CO)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124213.2Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #6CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124294.4Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #7CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124331.2Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #8CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124273.6Semi standard non polar33892256
Clomocycline,3TBDMS,isomer #9CN(C)[C@@H]1C(O)=C(C(=O)N(CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]124256.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Clomocycline GC-MS (Non-derivatized) - 70eV, Positivesplash10-0btc-4259500000-52acd2cb0d6edb49efb32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clomocycline GC-MS (2 TMS) - 70eV, Positivesplash10-000i-4340249000-8efc7ea409a53d2bac642017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clomocycline GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clomocycline GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clomocycline GC-MS (TMS_3_6) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clomocycline GC-MS (TMS_3_10) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clomocycline GC-MS (TMS_3_11) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clomocycline GC-MS (TMS_3_12) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clomocycline GC-MS (TMS_4_1) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clomocycline GC-MS (TMS_4_5) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clomocycline GC-MS (TMS_4_6) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clomocycline GC-MS (TMS_4_7) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clomocycline GC-MS (TMS_4_11) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clomocycline GC-MS (TMS_4_12) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clomocycline GC-MS (TMS_4_13) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clomocycline GC-MS (TMS_4_17) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clomocycline GC-MS (TMS_4_18) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clomocycline GC-MS (TMS_4_19) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clomocycline GC-MS (TMS_5_1) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clomocycline GC-MS (TMS_5_2) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clomocycline GC-MS (TMS_5_7) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clomocycline GC-MS (TMS_5_8) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clomocycline GC-MS (TMS_5_9) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clomocycline GC-MS (TMS_5_11) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clomocycline GC-MS (TMS_5_12) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clomocycline 10V, Positive-QTOFsplash10-054o-0000920000-2346ee966df9629081ea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clomocycline 20V, Positive-QTOFsplash10-03dl-1000900000-3ccd2788dd663e4263ef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clomocycline 40V, Positive-QTOFsplash10-0292-3006900000-490e3bac510d38e0d7222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clomocycline 10V, Negative-QTOFsplash10-0a6r-2100940000-df0b3ace5f26ce112a6f2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clomocycline 20V, Negative-QTOFsplash10-0a7l-3000900000-dc998119e27d1771ba492016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clomocycline 40V, Negative-QTOFsplash10-0006-9007200000-a3926451080077e962572016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clomocycline 10V, Positive-QTOFsplash10-06r6-0000930000-8ce8376357264737cad52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clomocycline 20V, Positive-QTOFsplash10-0006-0000900000-481e709a50e8fc6b2d9b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clomocycline 40V, Positive-QTOFsplash10-0002-9656200000-05a4ff98304326e21d452021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clomocycline 10V, Negative-QTOFsplash10-0296-0000900000-fe5b29b8f3cb53184dbf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clomocycline 20V, Negative-QTOFsplash10-01ox-2003900000-c6a1915ef9106088e94a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clomocycline 40V, Negative-QTOFsplash10-0006-9024310000-81f11df241669a5dc6de2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00453 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00453 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00453
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID21251443
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkClomocycline
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID59589
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available