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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:50 UTC

HMDB ID

HMDB0015055

Secondary Accession Numbers

HMDB15055

Metabolite Identification

Common Name

Spectinomycin

Description

Spectinomycin, also known as antibiotic 2233WP or adspec, belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4. Spectinomycin is a drug which is used for use in the treatment of acute gonorrheal urethritis and proctitis in the male and acute gonorrheal cervicitis and proctitis in the female when due to susceptible strains of neisseria gonorrhoeae. In humans, spectinomycin is involved in the spectinomycin action pathway. Spectinomycin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Spectinomycin.

Structure

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

919
  Mrv0541 02231215062D          

 26 28  0  0  1  0            999 V2000
    5.0678    0.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678   -0.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618   -0.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830   -1.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716    0.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538    1.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4527    1.5299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    1.5299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716   -0.8929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818    0.3143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3818   -0.4777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6737    0.7379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6737   -0.9013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9560   -0.4942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9560    0.3309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538    0.3143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.4777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4618    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1795   -0.4942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1795    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    1.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8639   -0.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867    0.9480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867   -1.1113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489   -1.1113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
 13  4  1  1  0  0  0
 15  5  1  6  0  0  0
 16  6  1  6  0  0  0
  7 18  2  0  0  0  0
 12  8  1  6  0  0  0
  8 21  1  0  0  0  0
 14  9  1  6  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  6  0  0  0
 11 13  1  0  0  0  0
 11 25  1  1  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 26  1  6  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  1  0  0  0
M  END

HMDB0015055
     RDKit          3D
Spectinomycin
 47 49  0  0  0  0  0  0  0  0999 V2000
   -1.5121    3.6656    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108    2.3745   -0.4155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493    1.3133    0.5572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8541    0.4844    0.8323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8349    0.8051   -0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806   -0.9936    0.8806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8689   -1.6096    0.2847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094   -2.9536   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495   -1.5484    0.2278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2294   -2.8332    0.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788   -0.7095    0.7537 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9201   -1.2995    0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -0.7214   -0.2166 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0732   -1.1142    0.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634   -0.4616   -0.2221 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4328   -1.0962    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962    0.9491    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308    1.5374   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    2.6249   -0.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    0.7309   -0.4456 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2076    0.9667   -1.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504    1.3177    0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    0.6211    0.0787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6463    3.5723    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095    4.2798   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832    4.1505    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175    2.3763   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    1.8749    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2803    0.8090    1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174    1.4253    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -1.3512    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591   -1.6576    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8523   -2.9591   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082   -3.6665    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561   -3.3024   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -1.4864   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741   -2.9876    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -0.5512    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   -1.2385   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -0.3843   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2646   -1.0029   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8546   -0.6431    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2843   -2.1804    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214    1.5144    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897    0.7986    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318    0.1228   -2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    0.4374   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23  3  1  0
 23 11  1  0
 20 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  1
  4 29  1  1
  5 30  1  0
  6 31  1  1
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  6
 10 37  1  0
 11 38  1  1
 13 39  1  6
 15 40  1  6
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 21 46  1  0
 23 47  1  6
M  END

919
  Mrv0541 02231215062D          

 26 28  0  0  1  0            999 V2000
    5.0678    0.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678   -0.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618   -0.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830   -1.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716    0.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538    1.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4527    1.5299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    1.5299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716   -0.8929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818    0.3143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3818   -0.4777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6737    0.7379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6737   -0.9013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9560   -0.4942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9560    0.3309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538    0.3143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.4777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4618    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1795   -0.4942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1795    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    1.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8639   -0.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867    0.9480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867   -1.1113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489   -1.1113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
 13  4  1  1  0  0  0
 15  5  1  6  0  0  0
 16  6  1  6  0  0  0
  7 18  2  0  0  0  0
 12  8  1  6  0  0  0
  8 21  1  0  0  0  0
 14  9  1  6  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  6  0  0  0
 11 13  1  0  0  0  0
 11 25  1  1  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 26  1  6  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0015055

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2

> <INCHI_IDENTIFIER>
InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1

> <INCHI_KEY>
UNFWWIHTNXNPBV-WXKVUWSESA-N

> <FORMULA>
C14H24N2O7

> <MOLECULAR_WEIGHT>
332.3496

> <EXACT_MASS>
332.158351132

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
33.39375850665531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0³,⁸]tetradecan-7-one

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-2.369337286793146

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.2837099858573

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.576981246087254

> <JCHEM_PKA_STRONGEST_BASIC>
9.398081590100476

> <JCHEM_POLAR_SURFACE_AREA>
129.51000000000002

> <JCHEM_REFRACTIVITY>
75.43620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prospec

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015055
     RDKit          3D
Spectinomycin
 47 49  0  0  0  0  0  0  0  0999 V2000
   -1.5121    3.6656    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108    2.3745   -0.4155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493    1.3133    0.5572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8541    0.4844    0.8323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8349    0.8051   -0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806   -0.9936    0.8806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8689   -1.6096    0.2847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094   -2.9536   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495   -1.5484    0.2278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2294   -2.8332    0.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788   -0.7095    0.7537 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9201   -1.2995    0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -0.7214   -0.2166 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0732   -1.1142    0.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634   -0.4616   -0.2221 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4328   -1.0962    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962    0.9491    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308    1.5374   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    2.6249   -0.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    0.7309   -0.4456 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2076    0.9667   -1.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504    1.3177    0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    0.6211    0.0787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6463    3.5723    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095    4.2798   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832    4.1505    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175    2.3763   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    1.8749    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2803    0.8090    1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174    1.4253    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -1.3512    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591   -1.6576    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8523   -2.9591   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082   -3.6665    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561   -3.3024   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -1.4864   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741   -2.9876    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -0.5512    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   -1.2385   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -0.3843   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2646   -1.0029   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8546   -0.6431    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2843   -2.1804    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214    1.5144    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897    0.7986    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318    0.1228   -2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    0.4374   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23  3  1  0
 23 11  1  0
 20 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  1
  4 29  1  1
  5 30  1  0
  6 31  1  1
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  6
 10 37  1  0
 11 38  1  1
 13 39  1  6
 15 40  1  6
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 21 46  1  0
 23 47  1  6
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 919                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       9.460   1.326   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       9.460  -1.631   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      12.062  -1.682   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.875  -3.161   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.240   1.362   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      10.740   2.065   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      12.045   2.856   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       6.875   2.856   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       4.240  -1.667   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       8.179   0.587   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.179  -0.892   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.858   1.377   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.858  -1.682   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.518  -0.922   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.518   0.618   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.740   0.587   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.740  -0.892   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.062   1.377   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.402  -0.922   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.402   0.618   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.603   3.610   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.957  -0.932   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.679  -1.667   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       8.189   1.770   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       8.189  -2.075   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      10.731  -2.075   0.000  0.00  0.00           H+0
CONECT    1   10   16                                                       
CONECT    2   11   17                                                       
CONECT    3   17   19                                                       
CONECT    4   13                                                            
CONECT    5   15                                                            
CONECT    6   16                                                            
CONECT    7   18                                                            
CONECT    8   12   21                                                       
CONECT    9   14   22                                                       
CONECT   10    1   11   12   24                                             
CONECT   11    2   10   13   25                                             
CONECT   12    8   10   15                                                  
CONECT   13    4   11   14                                                  
CONECT   14    9   13   15                                                  
CONECT   15    5   12   14                                                  
CONECT   16    1    6   17   18                                             
CONECT   17    2    3   16   26                                             
CONECT   18    7   16   20                                                  
CONECT   19    3   20   23                                                  
CONECT   20   18   19                                                       
CONECT   21    8                                                            
CONECT   22    9                                                            
CONECT   23   19                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   17                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0015055
HETATM    1  C1  UNL     1      -1.512   3.666   0.067  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.911   2.375  -0.415  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.649   1.313   0.557  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.854   0.484   0.832  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.835   0.805  -0.117  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.681  -0.994   0.881  1.00  0.00           C  
HETATM    7  N2  UNL     1      -3.869  -1.610   0.285  1.00  0.00           N  
HETATM    8  C5  UNL     1      -3.609  -2.954  -0.160  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.450  -1.548   0.228  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.229  -2.833   0.711  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.279  -0.709   0.754  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.920  -1.300   0.608  1.00  0.00           O  
HETATM   13  C8  UNL     1       1.855  -0.721  -0.217  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.073  -1.114   0.288  1.00  0.00           O  
HETATM   15  C9  UNL     1       4.163  -0.462  -0.222  1.00  0.00           C  
HETATM   16  C10 UNL     1       5.433  -1.096   0.239  1.00  0.00           C  
HETATM   17  C11 UNL     1       4.096   0.949   0.389  1.00  0.00           C  
HETATM   18  C12 UNL     1       2.931   1.537  -0.356  1.00  0.00           C  
HETATM   19  O5  UNL     1       3.083   2.625  -0.822  1.00  0.00           O  
HETATM   20  C13 UNL     1       1.694   0.731  -0.446  1.00  0.00           C  
HETATM   21  O6  UNL     1       1.208   0.967  -1.748  1.00  0.00           O  
HETATM   22  O7  UNL     1       0.750   1.318   0.407  1.00  0.00           O  
HETATM   23  C14 UNL     1      -0.434   0.621   0.079  1.00  0.00           C  
HETATM   24  H1  UNL     1      -0.646   3.572   0.755  1.00  0.00           H  
HETATM   25  H2  UNL     1      -1.209   4.280  -0.822  1.00  0.00           H  
HETATM   26  H3  UNL     1      -2.383   4.150   0.514  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.918   2.376  -0.718  1.00  0.00           H  
HETATM   28  H5  UNL     1      -1.343   1.875   1.497  1.00  0.00           H  
HETATM   29  H6  UNL     1      -3.280   0.809   1.804  1.00  0.00           H  
HETATM   30  H7  UNL     1      -4.517   1.425   0.209  1.00  0.00           H  
HETATM   31  H8  UNL     1      -2.677  -1.351   1.931  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.659  -1.658   0.988  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.852  -2.959  -0.959  1.00  0.00           H  
HETATM   34  H11 UNL     1      -3.408  -3.667   0.651  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.556  -3.302  -0.647  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.437  -1.486  -0.861  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.274  -2.988   0.937  1.00  0.00           H  
HETATM   38  H15 UNL     1      -0.482  -0.551   1.833  1.00  0.00           H  
HETATM   39  H16 UNL     1       1.750  -1.238  -1.195  1.00  0.00           H  
HETATM   40  H17 UNL     1       4.117  -0.384  -1.346  1.00  0.00           H  
HETATM   41  H18 UNL     1       6.265  -1.003  -0.522  1.00  0.00           H  
HETATM   42  H19 UNL     1       5.855  -0.643   1.155  1.00  0.00           H  
HETATM   43  H20 UNL     1       5.284  -2.180   0.438  1.00  0.00           H  
HETATM   44  H21 UNL     1       5.021   1.514   0.248  1.00  0.00           H  
HETATM   45  H22 UNL     1       3.790   0.799   1.444  1.00  0.00           H  
HETATM   46  H23 UNL     1       1.132   0.123  -2.254  1.00  0.00           H  
HETATM   47  H24 UNL     1      -0.464   0.437  -1.015  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27
CONECT    3    4   23   28
CONECT    4    5    6   29
CONECT    5   30
CONECT    6    7    9   31
CONECT    7    8   32
CONECT    8   33   34   35
CONECT    9   10   11   36
CONECT   10   37
CONECT   11   12   23   38
CONECT   12   13
CONECT   13   14   20   39
CONECT   14   15
CONECT   15   16   17   40
CONECT   16   41   42   43
CONECT   17   18   44   45
CONECT   18   19   19   20
CONECT   20   21   22
CONECT   21   46
CONECT   22   23
CONECT   23   47
END

HMDB0015055
     RDKit          3D
Spectinomycin
 47 49  0  0  0  0  0  0  0  0999 V2000
   -1.5121    3.6656    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108    2.3745   -0.4155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493    1.3133    0.5572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8541    0.4844    0.8323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8349    0.8051   -0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806   -0.9936    0.8806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8689   -1.6096    0.2847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094   -2.9536   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495   -1.5484    0.2278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2294   -2.8332    0.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788   -0.7095    0.7537 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9201   -1.2995    0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -0.7214   -0.2166 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0732   -1.1142    0.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634   -0.4616   -0.2221 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4328   -1.0962    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962    0.9491    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308    1.5374   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    2.6249   -0.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    0.7309   -0.4456 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2076    0.9667   -1.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504    1.3177    0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    0.6211    0.0787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6463    3.5723    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095    4.2798   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832    4.1505    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175    2.3763   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    1.8749    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2803    0.8090    1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174    1.4253    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -1.3512    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591   -1.6576    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8523   -2.9591   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082   -3.6665    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561   -3.3024   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -1.4864   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741   -2.9876    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -0.5512    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   -1.2385   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -0.3843   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2646   -1.0029   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8546   -0.6431    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2843   -2.1804    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214    1.5144    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897    0.7986    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318    0.1228   -2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    0.4374   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23  3  1  0
 23 11  1  0
 20 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  1
  4 29  1  1
  5 30  1  0
  6 31  1  1
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  6
 10 37  1  0
 11 38  1  1
 13 39  1  6
 15 40  1  6
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 21 46  1  0
 23 47  1  6
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Antibiotic 2233WP	ChEBI
Espectinomicina	ChEBI
Spectinomycine	ChEBI
Spectinomycinum	ChEBI
Adspec	Kegg
Prospec	Kegg
SPCM	HMDB
SCM	HMDB
Spectinomycin hcl/ sulphate	HMDB
Kempi	HMDB
Salmosan-T	HMDB
Spectam, ferkel	HMDB
Spectinomycin hydrochloride	HMDB
Trobicin	HMDB
Anhydrous spectinomycin dihydrochloride	HMDB
Aspen brand OF spectinomycin dihydrochloride	HMDB
Dihydrochloride, pharmacia spectinomycin	HMDB
Osborn brand OF spectinomycin dihydrochloride	HMDB
Salmosan T	HMDB
Sanofi brand OF spectinomycin dihydrochloride	HMDB
Spectinomycin dihydrochloride, anhydrous	HMDB
Stanilo	HMDB
CEVA brand OF spectinomycin dihydrochloride	HMDB
Ferkel spectam	HMDB
Interpharm brand OF spectinomycin dihydrochloride	HMDB
Pharmacia brand OF spectinomycin	HMDB
Pharmacia spain brand OF spectinomycin dihydrochloride	HMDB
Pharmacia spectinomycin dihydrochloride	HMDB
Spectam	HMDB
Spectinomycin pharmacia brand	HMDB
Spectinomycin valdar brand	HMDB
Valdar brand OF spectinomycin	HMDB
Actinospectacin	HMDB
Chevita brand OF spectinomycin dihydrochloride	HMDB
Pharmacia brand OF spectinomycin dihydrochloride	HMDB
SalmosanT	HMDB
Spectinomycin dihydrochloride, pentahydrate	HMDB
Spectinomycin dihydrochloride, pharmacia	HMDB

Chemical Formula

C₁₄H₂₄N₂O₇

Average Molecular Weight

332.3496

Monoisotopic Molecular Weight

332.158351132

IUPAC Name

(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0³,⁸]tetradecan-7-one

Traditional Name

prospec

CAS Registry Number

1695-77-8

SMILES

[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2

InChI Identifier

InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1

InChI Key

UNFWWIHTNXNPBV-WXKVUWSESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxanes

Sub Class

1,4-dioxanes

Direct Parent

1,4-dioxanes

Alternative Parents

Substituents

Para-dioxane
Oxane
Cyclic alcohol
1,2-aminoalcohol
Secondary alcohol
Hemiacetal
Ketone
Acetal
Secondary aliphatic amine
Oxacycle
Secondary amine
Polyol
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Amine
Alcohol
Organopnictogen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

cyclic ketone (CHEBI:9215 )
organic heterotricyclic compound (CHEBI:9215 )
secondary amino compound (CHEBI:9215 )
cyclic hemiketal (CHEBI:9215 )
cyclic acetal (CHEBI:9215 )
Actinamines (C02078 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0015055)

Source

Exogenous

Exogenous (HMDB: HMDB0015055)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Spectinomycin Action Pathway (PathBank: SMP0000258)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	150 g/L	Not Available
LogP	-2.3	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	174.288	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000996

Predicted Molecular Properties

Property	Value	Source
Water Solubility	150 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2.4	ChemAxon
logS	-0.35	ALOGPS
pKa (Strongest Acidic)	8.58	ChemAxon
pKa (Strongest Basic)	9.4	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	129.51 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	75.44 m³·mol⁻¹	ChemAxon
Polarizability	33.39 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	176.984	31661259
DarkChem	[M-H]-	172.779	31661259
DeepCCS	[M-2H]-	203.614	30932474
DeepCCS	[M+Na]+	178.096	30932474
AllCCS	[M+H]+	177.3	32859911
AllCCS	[M+H-H2O]+	174.5	32859911
AllCCS	[M+NH4]+	179.9	32859911
AllCCS	[M+Na]+	180.6	32859911
AllCCS	[M-H]-	178.8	32859911
AllCCS	[M+Na-2H]-	178.6	32859911
AllCCS	[M+HCOO]-	178.6	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.	0.92 minutes	32390414
Predicted by Siyang on May 30, 2022	9.7862 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.71 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	504.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	222.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	57.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	49.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	330.5 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	275.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	891.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	601.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	59.0 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	685.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	194.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	238.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	738.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	623.7 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	245.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Spectinomycin	[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2	3190.3	Standard polar	33892256
Spectinomycin	[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2	2559.5	Standard non polar	33892256
Spectinomycin	[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2	2602.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Spectinomycin,1TMS,isomer #1	CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O[Si](C)(C)C)O[C@H]12	2576.3	Semi standard non polar	33892256
Spectinomycin,1TMS,isomer #2	CN[C@@H]1[C@H](O[Si](C)(C)C)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	2569.5	Semi standard non polar	33892256
Spectinomycin,1TMS,isomer #3	CN[C@@H]1[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](NC)[C@@H]1O	2573.8	Semi standard non polar	33892256
Spectinomycin,1TMS,isomer #4	CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C)[C@]3(O)O[C@H]12	2505.9	Semi standard non polar	33892256
Spectinomycin,1TMS,isomer #5	CN[C@@H]1[C@H](O)[C@H](N(C)[Si](C)(C)C)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	2541.3	Semi standard non polar	33892256
Spectinomycin,1TMS,isomer #6	CN[C@H]1[C@@H](O)[C@@H](N(C)[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12	2545.0	Semi standard non polar	33892256
Spectinomycin,2TMS,isomer #1	CN[C@@H]1[C@H](O[Si](C)(C)C)[C@H](NC)[C@H]2O[C@@]3(O[Si](C)(C)C)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	2615.2	Semi standard non polar	33892256
Spectinomycin,2TMS,isomer #10	CN[C@@H]1[C@H]2O[C@@]3(O)C(O[Si](C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](NC)[C@@H]1O	2531.0	Semi standard non polar	33892256
Spectinomycin,2TMS,isomer #11	CN[C@@H]1[C@H](O)[C@H](N(C)[Si](C)(C)C)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O[Si](C)(C)C	2590.4	Semi standard non polar	33892256
Spectinomycin,2TMS,isomer #12	CN[C@@H]1[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@@H]1O	2599.3	Semi standard non polar	33892256
Spectinomycin,2TMS,isomer #13	CN[C@@H]1[C@H](O)[C@H](N(C)[Si](C)(C)C)[C@H]2O[C@@]3(O)C(O[Si](C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	2543.6	Semi standard non polar	33892256
Spectinomycin,2TMS,isomer #14	CN[C@H]1[C@@H](O)[C@@H](N(C)[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C)[C@]3(O)O[C@H]12	2551.8	Semi standard non polar	33892256
Spectinomycin,2TMS,isomer #15	C[C@@H]1CC(=O)[C@]2(O)O[C@@H]3[C@@H](N(C)[Si](C)(C)C)[C@@H](O)[C@@H](N(C)[Si](C)(C)C)[C@H](O)[C@H]3O[C@@H]2O1	2614.7	Semi standard non polar	33892256
Spectinomycin,2TMS,isomer #2	CN[C@@H]1[C@H]2O[C@@]3(O[Si](C)(C)C)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](NC)[C@@H]1O	2609.8	Semi standard non polar	33892256
Spectinomycin,2TMS,isomer #3	CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)O[C@H]12	2562.4	Semi standard non polar	33892256
Spectinomycin,2TMS,isomer #4	CN[C@@H]1[C@H](O)[C@H](N(C)[Si](C)(C)C)[C@H]2O[C@@]3(O[Si](C)(C)C)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	2600.7	Semi standard non polar	33892256
Spectinomycin,2TMS,isomer #5	CN[C@H]1[C@@H](O)[C@@H](N(C)[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O[Si](C)(C)C)O[C@H]12	2599.7	Semi standard non polar	33892256
Spectinomycin,2TMS,isomer #6	CN[C@H]1[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@@H]2[C@@H](NC)[C@H]1O[Si](C)(C)C	2586.4	Semi standard non polar	33892256
Spectinomycin,2TMS,isomer #7	CN[C@@H]1[C@H](O[Si](C)(C)C)[C@H](NC)[C@H]2O[C@@]3(O)C(O[Si](C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	2514.6	Semi standard non polar	33892256
Spectinomycin,2TMS,isomer #8	CN[C@H]1[C@@H](O[Si](C)(C)C)[C@@H](N(C)[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@@H]21	2601.5	Semi standard non polar	33892256
Spectinomycin,2TMS,isomer #9	CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@@H]2[C@@H](N(C)[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2605.6	Semi standard non polar	33892256
Spectinomycin,3TMS,isomer #1	CN[C@H]1[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O[Si](C)(C)C)O[C@@H]2[C@@H](NC)[C@H]1O[Si](C)(C)C	2613.7	Semi standard non polar	33892256
Spectinomycin,3TMS,isomer #10	C[C@@H]1CC(=O)[C@]2(O[Si](C)(C)C)O[C@@H]3[C@@H](N(C)[Si](C)(C)C)[C@@H](O)[C@@H](N(C)[Si](C)(C)C)[C@H](O)[C@H]3O[C@@H]2O1	2668.1	Semi standard non polar	33892256
Spectinomycin,3TMS,isomer #11	CN[C@H]1[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C)[C@]3(O)O[C@@H]2[C@@H](NC)[C@H]1O[Si](C)(C)C	2517.9	Semi standard non polar	33892256
Spectinomycin,3TMS,isomer #12	CN[C@@H]1[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2616.6	Semi standard non polar	33892256
Spectinomycin,3TMS,isomer #13	CN[C@H]1[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@@H]2[C@@H](N(C)[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2612.7	Semi standard non polar	33892256
Spectinomycin,3TMS,isomer #14	CN[C@H]1[C@@H](O[Si](C)(C)C)[C@@H](N(C)[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C)[C@]3(O)O[C@@H]21	2567.6	Semi standard non polar	33892256
Spectinomycin,3TMS,isomer #15	CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C)[C@]3(O)O[C@@H]2[C@@H](N(C)[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2566.5	Semi standard non polar	33892256
Spectinomycin,3TMS,isomer #16	C[C@@H]1CC(=O)[C@]2(O)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O)[C@H](N(C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]3N(C)[Si](C)(C)C	2652.4	Semi standard non polar	33892256
Spectinomycin,3TMS,isomer #17	CN[C@@H]1[C@H](O)[C@H](N(C)[Si](C)(C)C)[C@H]2O[C@@]3(O)C(O[Si](C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O[Si](C)(C)C	2564.4	Semi standard non polar	33892256
Spectinomycin,3TMS,isomer #18	CN[C@@H]1[C@H]2O[C@@]3(O)C(O[Si](C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@@H]1O	2566.1	Semi standard non polar	33892256
Spectinomycin,3TMS,isomer #19	C[C@@H]1CC(=O)[C@]2(O)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@H](O)[C@@H]3N(C)[Si](C)(C)C	2645.6	Semi standard non polar	33892256
Spectinomycin,3TMS,isomer #2	CN[C@@H]1[C@H](O[Si](C)(C)C)[C@H](NC)[C@H]2O[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	2560.9	Semi standard non polar	33892256
Spectinomycin,3TMS,isomer #20	C[C@@H]1C=C(O[Si](C)(C)C)[C@]2(O)O[C@@H]3[C@@H](N(C)[Si](C)(C)C)[C@@H](O)[C@@H](N(C)[Si](C)(C)C)[C@H](O)[C@H]3O[C@@H]2O1	2613.4	Semi standard non polar	33892256
Spectinomycin,3TMS,isomer #3	CN[C@H]1[C@@H](O[Si](C)(C)C)[C@@H](N(C)[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O[Si](C)(C)C)O[C@@H]21	2649.3	Semi standard non polar	33892256
Spectinomycin,3TMS,isomer #4	CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O[Si](C)(C)C)O[C@@H]2[C@@H](N(C)[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2658.1	Semi standard non polar	33892256
Spectinomycin,3TMS,isomer #5	CN[C@@H]1[C@H]2O[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](NC)[C@@H]1O	2571.1	Semi standard non polar	33892256
Spectinomycin,3TMS,isomer #6	CN[C@@H]1[C@H](O)[C@H](N(C)[Si](C)(C)C)[C@H]2O[C@@]3(O[Si](C)(C)C)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O[Si](C)(C)C	2642.5	Semi standard non polar	33892256
Spectinomycin,3TMS,isomer #7	CN[C@@H]1[C@H]2O[C@@]3(O[Si](C)(C)C)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@@H]1O	2641.1	Semi standard non polar	33892256
Spectinomycin,3TMS,isomer #8	CN[C@@H]1[C@H](O)[C@H](N(C)[Si](C)(C)C)[C@H]2O[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	2597.0	Semi standard non polar	33892256
Spectinomycin,3TMS,isomer #9	CN[C@H]1[C@@H](O)[C@@H](N(C)[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)O[C@H]12	2595.3	Semi standard non polar	33892256
Spectinomycin,4TMS,isomer #1	CN[C@H]1[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)O[C@@H]2[C@@H](NC)[C@H]1O[Si](C)(C)C	2584.3	Semi standard non polar	33892256
Spectinomycin,4TMS,isomer #1	CN[C@H]1[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)O[C@@H]2[C@@H](NC)[C@H]1O[Si](C)(C)C	2790.2	Standard non polar	33892256
Spectinomycin,4TMS,isomer #1	CN[C@H]1[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)O[C@@H]2[C@@H](NC)[C@H]1O[Si](C)(C)C	2965.8	Standard polar	33892256
Spectinomycin,4TMS,isomer #10	C[C@@H]1C=C(O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)O[C@@H]3[C@@H](N(C)[Si](C)(C)C)[C@@H](O)[C@@H](N(C)[Si](C)(C)C)[C@H](O)[C@H]3O[C@@H]2O1	2653.4	Semi standard non polar	33892256
Spectinomycin,4TMS,isomer #10	C[C@@H]1C=C(O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)O[C@@H]3[C@@H](N(C)[Si](C)(C)C)[C@@H](O)[C@@H](N(C)[Si](C)(C)C)[C@H](O)[C@H]3O[C@@H]2O1	2721.6	Standard non polar	33892256
Spectinomycin,4TMS,isomer #10	C[C@@H]1C=C(O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)O[C@@H]3[C@@H](N(C)[Si](C)(C)C)[C@@H](O)[C@@H](N(C)[Si](C)(C)C)[C@H](O)[C@H]3O[C@@H]2O1	3177.7	Standard polar	33892256
Spectinomycin,4TMS,isomer #11	CN[C@@H]1[C@H]2O[C@@]3(O)C(O[Si](C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2574.3	Semi standard non polar	33892256
Spectinomycin,4TMS,isomer #11	CN[C@@H]1[C@H]2O[C@@]3(O)C(O[Si](C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2723.7	Standard non polar	33892256
Spectinomycin,4TMS,isomer #11	CN[C@@H]1[C@H]2O[C@@]3(O)C(O[Si](C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3197.6	Standard polar	33892256
Spectinomycin,4TMS,isomer #12	CN[C@H]1[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C)[C@]3(O)O[C@@H]2[C@@H](N(C)[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2587.5	Semi standard non polar	33892256
Spectinomycin,4TMS,isomer #12	CN[C@H]1[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C)[C@]3(O)O[C@@H]2[C@@H](N(C)[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2739.3	Standard non polar	33892256
Spectinomycin,4TMS,isomer #12	CN[C@H]1[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C)[C@]3(O)O[C@@H]2[C@@H](N(C)[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3192.6	Standard polar	33892256
Spectinomycin,4TMS,isomer #13	C[C@@H]1CC(=O)[C@]2(O)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]3N(C)[Si](C)(C)C	2690.2	Semi standard non polar	33892256
Spectinomycin,4TMS,isomer #13	C[C@@H]1CC(=O)[C@]2(O)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]3N(C)[Si](C)(C)C	2768.1	Standard non polar	33892256
Spectinomycin,4TMS,isomer #13	C[C@@H]1CC(=O)[C@]2(O)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]3N(C)[Si](C)(C)C	2968.8	Standard polar	33892256
Spectinomycin,4TMS,isomer #14	C[C@@H]1C=C(O[Si](C)(C)C)[C@]2(O)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O)[C@H](N(C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]3N(C)[Si](C)(C)C	2640.1	Semi standard non polar	33892256
Spectinomycin,4TMS,isomer #14	C[C@@H]1C=C(O[Si](C)(C)C)[C@]2(O)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O)[C@H](N(C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]3N(C)[Si](C)(C)C	2723.4	Standard non polar	33892256
Spectinomycin,4TMS,isomer #14	C[C@@H]1C=C(O[Si](C)(C)C)[C@]2(O)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O)[C@H](N(C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]3N(C)[Si](C)(C)C	3276.5	Standard polar	33892256
Spectinomycin,4TMS,isomer #15	C[C@@H]1C=C(O[Si](C)(C)C)[C@]2(O)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@H](O)[C@@H]3N(C)[Si](C)(C)C	2632.4	Semi standard non polar	33892256
Spectinomycin,4TMS,isomer #15	C[C@@H]1C=C(O[Si](C)(C)C)[C@]2(O)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@H](O)[C@@H]3N(C)[Si](C)(C)C	2723.6	Standard non polar	33892256
Spectinomycin,4TMS,isomer #15	C[C@@H]1C=C(O[Si](C)(C)C)[C@]2(O)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@H](O)[C@@H]3N(C)[Si](C)(C)C	3283.7	Standard polar	33892256
Spectinomycin,4TMS,isomer #2	CN[C@@H]1[C@H]2O[C@@]3(O[Si](C)(C)C)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2669.9	Semi standard non polar	33892256
Spectinomycin,4TMS,isomer #2	CN[C@@H]1[C@H]2O[C@@]3(O[Si](C)(C)C)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2809.6	Standard non polar	33892256
Spectinomycin,4TMS,isomer #2	CN[C@@H]1[C@H]2O[C@@]3(O[Si](C)(C)C)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2848.3	Standard polar	33892256
Spectinomycin,4TMS,isomer #3	CN[C@H]1[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O[Si](C)(C)C)O[C@@H]2[C@@H](N(C)[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2676.8	Semi standard non polar	33892256
Spectinomycin,4TMS,isomer #3	CN[C@H]1[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O[Si](C)(C)C)O[C@@H]2[C@@H](N(C)[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2789.0	Standard non polar	33892256
Spectinomycin,4TMS,isomer #3	CN[C@H]1[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O[Si](C)(C)C)O[C@@H]2[C@@H](N(C)[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2821.2	Standard polar	33892256
Spectinomycin,4TMS,isomer #4	CN[C@H]1[C@@H](O[Si](C)(C)C)[C@@H](N(C)[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)O[C@@H]21	2622.6	Semi standard non polar	33892256
Spectinomycin,4TMS,isomer #4	CN[C@H]1[C@@H](O[Si](C)(C)C)[C@@H](N(C)[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)O[C@@H]21	2756.5	Standard non polar	33892256
Spectinomycin,4TMS,isomer #4	CN[C@H]1[C@@H](O[Si](C)(C)C)[C@@H](N(C)[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)O[C@@H]21	3067.4	Standard polar	33892256
Spectinomycin,4TMS,isomer #5	CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)O[C@@H]2[C@@H](N(C)[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2624.6	Semi standard non polar	33892256
Spectinomycin,4TMS,isomer #5	CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)O[C@@H]2[C@@H](N(C)[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2750.3	Standard non polar	33892256
Spectinomycin,4TMS,isomer #5	CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)O[C@@H]2[C@@H](N(C)[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3105.0	Standard polar	33892256
Spectinomycin,4TMS,isomer #6	C[C@@H]1CC(=O)[C@]2(O[Si](C)(C)C)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O)[C@H](N(C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]3N(C)[Si](C)(C)C	2711.4	Semi standard non polar	33892256
Spectinomycin,4TMS,isomer #6	C[C@@H]1CC(=O)[C@]2(O[Si](C)(C)C)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O)[C@H](N(C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]3N(C)[Si](C)(C)C	2796.7	Standard non polar	33892256
Spectinomycin,4TMS,isomer #6	C[C@@H]1CC(=O)[C@]2(O[Si](C)(C)C)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O)[C@H](N(C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]3N(C)[Si](C)(C)C	2923.3	Standard polar	33892256
Spectinomycin,4TMS,isomer #7	CN[C@@H]1[C@H](O)[C@H](N(C)[Si](C)(C)C)[C@H]2O[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O[Si](C)(C)C	2613.7	Semi standard non polar	33892256
Spectinomycin,4TMS,isomer #7	CN[C@@H]1[C@H](O)[C@H](N(C)[Si](C)(C)C)[C@H]2O[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O[Si](C)(C)C	2712.1	Standard non polar	33892256
Spectinomycin,4TMS,isomer #7	CN[C@@H]1[C@H](O)[C@H](N(C)[Si](C)(C)C)[C@H]2O[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O[Si](C)(C)C	3114.2	Standard polar	33892256
Spectinomycin,4TMS,isomer #8	CN[C@@H]1[C@H]2O[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@@H]1O	2614.8	Semi standard non polar	33892256
Spectinomycin,4TMS,isomer #8	CN[C@@H]1[C@H]2O[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@@H]1O	2720.1	Standard non polar	33892256
Spectinomycin,4TMS,isomer #8	CN[C@@H]1[C@H]2O[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@@H]1O	3120.1	Standard polar	33892256
Spectinomycin,4TMS,isomer #9	C[C@@H]1CC(=O)[C@]2(O[Si](C)(C)C)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@H](O)[C@@H]3N(C)[Si](C)(C)C	2685.4	Semi standard non polar	33892256
Spectinomycin,4TMS,isomer #9	C[C@@H]1CC(=O)[C@]2(O[Si](C)(C)C)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@H](O)[C@@H]3N(C)[Si](C)(C)C	2800.3	Standard non polar	33892256
Spectinomycin,4TMS,isomer #9	C[C@@H]1CC(=O)[C@]2(O[Si](C)(C)C)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@H](O)[C@@H]3N(C)[Si](C)(C)C	2922.8	Standard polar	33892256
Spectinomycin,5TMS,isomer #1	CN[C@@H]1[C@H]2O[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2642.3	Semi standard non polar	33892256
Spectinomycin,5TMS,isomer #1	CN[C@@H]1[C@H]2O[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2778.5	Standard non polar	33892256
Spectinomycin,5TMS,isomer #1	CN[C@@H]1[C@H]2O[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2876.3	Standard polar	33892256
Spectinomycin,5TMS,isomer #2	CN[C@H]1[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)O[C@@H]2[C@@H](N(C)[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2643.4	Semi standard non polar	33892256
Spectinomycin,5TMS,isomer #2	CN[C@H]1[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)O[C@@H]2[C@@H](N(C)[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2792.6	Standard non polar	33892256
Spectinomycin,5TMS,isomer #2	CN[C@H]1[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)O[C@@H]2[C@@H](N(C)[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2862.8	Standard polar	33892256
Spectinomycin,5TMS,isomer #3	C[C@@H]1CC(=O)[C@]2(O[Si](C)(C)C)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]3N(C)[Si](C)(C)C	2749.0	Semi standard non polar	33892256
Spectinomycin,5TMS,isomer #3	C[C@@H]1CC(=O)[C@]2(O[Si](C)(C)C)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]3N(C)[Si](C)(C)C	2848.4	Standard non polar	33892256
Spectinomycin,5TMS,isomer #3	C[C@@H]1CC(=O)[C@]2(O[Si](C)(C)C)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]3N(C)[Si](C)(C)C	2760.2	Standard polar	33892256
Spectinomycin,5TMS,isomer #4	C[C@@H]1C=C(O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O)[C@H](N(C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]3N(C)[Si](C)(C)C	2688.1	Semi standard non polar	33892256
Spectinomycin,5TMS,isomer #4	C[C@@H]1C=C(O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O)[C@H](N(C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]3N(C)[Si](C)(C)C	2763.9	Standard non polar	33892256
Spectinomycin,5TMS,isomer #4	C[C@@H]1C=C(O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O)[C@H](N(C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]3N(C)[Si](C)(C)C	2969.6	Standard polar	33892256
Spectinomycin,5TMS,isomer #5	C[C@@H]1C=C(O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@H](O)[C@@H]3N(C)[Si](C)(C)C	2662.5	Semi standard non polar	33892256
Spectinomycin,5TMS,isomer #5	C[C@@H]1C=C(O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@H](O)[C@@H]3N(C)[Si](C)(C)C	2764.7	Standard non polar	33892256
Spectinomycin,5TMS,isomer #5	C[C@@H]1C=C(O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@H](O)[C@@H]3N(C)[Si](C)(C)C	2967.8	Standard polar	33892256
Spectinomycin,5TMS,isomer #6	C[C@@H]1C=C(O[Si](C)(C)C)[C@]2(O)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]3N(C)[Si](C)(C)C	2677.8	Semi standard non polar	33892256
Spectinomycin,5TMS,isomer #6	C[C@@H]1C=C(O[Si](C)(C)C)[C@]2(O)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]3N(C)[Si](C)(C)C	2769.0	Standard non polar	33892256
Spectinomycin,5TMS,isomer #6	C[C@@H]1C=C(O[Si](C)(C)C)[C@]2(O)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]3N(C)[Si](C)(C)C	3079.7	Standard polar	33892256
Spectinomycin,6TMS,isomer #1	C[C@@H]1C=C(O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]3N(C)[Si](C)(C)C	2719.3	Semi standard non polar	33892256
Spectinomycin,6TMS,isomer #1	C[C@@H]1C=C(O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]3N(C)[Si](C)(C)C	2805.6	Standard non polar	33892256
Spectinomycin,6TMS,isomer #1	C[C@@H]1C=C(O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C)[C@H](N(C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]3N(C)[Si](C)(C)C	2836.8	Standard polar	33892256
Spectinomycin,1TBDMS,isomer #1	CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O[Si](C)(C)C(C)(C)C)O[C@H]12	2788.5	Semi standard non polar	33892256
Spectinomycin,1TBDMS,isomer #2	CN[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	2792.8	Semi standard non polar	33892256
Spectinomycin,1TBDMS,isomer #3	CN[C@@H]1[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC)[C@@H]1O	2790.4	Semi standard non polar	33892256
Spectinomycin,1TBDMS,isomer #4	CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C(C)(C)C)[C@]3(O)O[C@H]12	2725.0	Semi standard non polar	33892256
Spectinomycin,1TBDMS,isomer #5	CN[C@@H]1[C@H](O)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	2785.7	Semi standard non polar	33892256
Spectinomycin,1TBDMS,isomer #6	CN[C@H]1[C@@H](O)[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12	2803.0	Semi standard non polar	33892256
Spectinomycin,2TBDMS,isomer #1	CN[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](NC)[C@H]2O[C@@]3(O[Si](C)(C)C(C)(C)C)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	3001.7	Semi standard non polar	33892256
Spectinomycin,2TBDMS,isomer #10	CN[C@@H]1[C@H]2O[C@@]3(O)C(O[Si](C)(C)C(C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC)[C@@H]1O	2911.8	Semi standard non polar	33892256
Spectinomycin,2TBDMS,isomer #11	CN[C@@H]1[C@H](O)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C	3035.4	Semi standard non polar	33892256
Spectinomycin,2TBDMS,isomer #12	CN[C@@H]1[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@@H]1O	3040.9	Semi standard non polar	33892256
Spectinomycin,2TBDMS,isomer #13	CN[C@@H]1[C@H](O)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@H]2O[C@@]3(O)C(O[Si](C)(C)C(C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	2962.9	Semi standard non polar	33892256
Spectinomycin,2TBDMS,isomer #14	CN[C@H]1[C@@H](O)[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C(C)(C)C)[C@]3(O)O[C@H]12	2970.0	Semi standard non polar	33892256
Spectinomycin,2TBDMS,isomer #15	C[C@@H]1CC(=O)[C@]2(O)O[C@@H]3[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[C@@H]2O1	3075.8	Semi standard non polar	33892256
Spectinomycin,2TBDMS,isomer #2	CN[C@@H]1[C@H]2O[C@@]3(O[Si](C)(C)C(C)(C)C)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC)[C@@H]1O	2994.9	Semi standard non polar	33892256
Spectinomycin,2TBDMS,isomer #3	CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C(C)(C)C)[C@]3(O[Si](C)(C)C(C)(C)C)O[C@H]12	2943.7	Semi standard non polar	33892256
Spectinomycin,2TBDMS,isomer #4	CN[C@@H]1[C@H](O)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@H]2O[C@@]3(O[Si](C)(C)C(C)(C)C)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	3034.3	Semi standard non polar	33892256
Spectinomycin,2TBDMS,isomer #5	CN[C@H]1[C@@H](O)[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O[Si](C)(C)C(C)(C)C)O[C@H]12	3043.2	Semi standard non polar	33892256
Spectinomycin,2TBDMS,isomer #6	CN[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@@H]2[C@@H](NC)[C@H]1O[Si](C)(C)C(C)(C)C	2982.7	Semi standard non polar	33892256
Spectinomycin,2TBDMS,isomer #7	CN[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](NC)[C@H]2O[C@@]3(O)C(O[Si](C)(C)C(C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	2900.5	Semi standard non polar	33892256
Spectinomycin,2TBDMS,isomer #8	CN[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@@H]21	3053.3	Semi standard non polar	33892256
Spectinomycin,2TBDMS,isomer #9	CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@@H]2[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3043.4	Semi standard non polar	33892256
Spectinomycin,3TBDMS,isomer #1	CN[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O[Si](C)(C)C(C)(C)C)O[C@@H]2[C@@H](NC)[C@H]1O[Si](C)(C)C(C)(C)C	3175.5	Semi standard non polar	33892256
Spectinomycin,3TBDMS,isomer #10	C[C@@H]1CC(=O)[C@]2(O[Si](C)(C)C(C)(C)C)O[C@@H]3[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[C@@H]2O1	3339.4	Semi standard non polar	33892256
Spectinomycin,3TBDMS,isomer #11	CN[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C(C)(C)C)[C@]3(O)O[C@@H]2[C@@H](NC)[C@H]1O[Si](C)(C)C(C)(C)C	3055.3	Semi standard non polar	33892256
Spectinomycin,3TBDMS,isomer #12	CN[C@@H]1[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3258.1	Semi standard non polar	33892256
Spectinomycin,3TBDMS,isomer #13	CN[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@@H]2[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3257.6	Semi standard non polar	33892256
Spectinomycin,3TBDMS,isomer #14	CN[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C(C)(C)C)[C@]3(O)O[C@@H]21	3179.0	Semi standard non polar	33892256
Spectinomycin,3TBDMS,isomer #15	CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C(C)(C)C)[C@]3(O)O[C@@H]2[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3175.2	Semi standard non polar	33892256
Spectinomycin,3TBDMS,isomer #16	C[C@@H]1CC(=O)[C@]2(O)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3N(C)[Si](C)(C)C(C)(C)C	3324.8	Semi standard non polar	33892256
Spectinomycin,3TBDMS,isomer #17	CN[C@@H]1[C@H](O)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@H]2O[C@@]3(O)C(O[Si](C)(C)C(C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C	3163.0	Semi standard non polar	33892256
Spectinomycin,3TBDMS,isomer #18	CN[C@@H]1[C@H]2O[C@@]3(O)C(O[Si](C)(C)C(C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@@H]1O	3168.2	Semi standard non polar	33892256
Spectinomycin,3TBDMS,isomer #19	C[C@@H]1CC(=O)[C@]2(O)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]3N(C)[Si](C)(C)C(C)(C)C	3315.4	Semi standard non polar	33892256
Spectinomycin,3TBDMS,isomer #2	CN[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](NC)[C@H]2O[C@@]3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	3115.5	Semi standard non polar	33892256
Spectinomycin,3TBDMS,isomer #20	C[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@]2(O)O[C@@H]3[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[C@@H]2O1	3248.1	Semi standard non polar	33892256
Spectinomycin,3TBDMS,isomer #3	CN[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O[Si](C)(C)C(C)(C)C)O[C@@H]21	3272.0	Semi standard non polar	33892256
Spectinomycin,3TBDMS,isomer #4	CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O[Si](C)(C)C(C)(C)C)O[C@@H]2[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3268.6	Semi standard non polar	33892256
Spectinomycin,3TBDMS,isomer #5	CN[C@@H]1[C@H]2O[C@@]3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC)[C@@H]1O	3115.9	Semi standard non polar	33892256
Spectinomycin,3TBDMS,isomer #6	CN[C@@H]1[C@H](O)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@H]2O[C@@]3(O[Si](C)(C)C(C)(C)C)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C	3248.1	Semi standard non polar	33892256
Spectinomycin,3TBDMS,isomer #7	CN[C@@H]1[C@H]2O[C@@]3(O[Si](C)(C)C(C)(C)C)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@@H]1O	3250.1	Semi standard non polar	33892256
Spectinomycin,3TBDMS,isomer #8	CN[C@@H]1[C@H](O)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@H]2O[C@@]3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	3197.5	Semi standard non polar	33892256
Spectinomycin,3TBDMS,isomer #9	CN[C@H]1[C@@H](O)[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C(C)(C)C)[C@]3(O[Si](C)(C)C(C)(C)C)O[C@H]12	3191.9	Semi standard non polar	33892256
Spectinomycin,4TBDMS,isomer #1	CN[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C(C)(C)C)[C@]3(O[Si](C)(C)C(C)(C)C)O[C@@H]2[C@@H](NC)[C@H]1O[Si](C)(C)C(C)(C)C	3244.1	Semi standard non polar	33892256
Spectinomycin,4TBDMS,isomer #1	CN[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C(C)(C)C)[C@]3(O[Si](C)(C)C(C)(C)C)O[C@@H]2[C@@H](NC)[C@H]1O[Si](C)(C)C(C)(C)C	3441.7	Standard non polar	33892256
Spectinomycin,4TBDMS,isomer #1	CN[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C(C)(C)C)[C@]3(O[Si](C)(C)C(C)(C)C)O[C@@H]2[C@@H](NC)[C@H]1O[Si](C)(C)C(C)(C)C	3304.1	Standard polar	33892256
Spectinomycin,4TBDMS,isomer #10	C[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@]2(O[Si](C)(C)C(C)(C)C)O[C@@H]3[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[C@@H]2O1	3477.9	Semi standard non polar	33892256
Spectinomycin,4TBDMS,isomer #10	C[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@]2(O[Si](C)(C)C(C)(C)C)O[C@@H]3[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[C@@H]2O1	3410.2	Standard non polar	33892256
Spectinomycin,4TBDMS,isomer #10	C[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@]2(O[Si](C)(C)C(C)(C)C)O[C@@H]3[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[C@@H]2O1	3463.3	Standard polar	33892256
Spectinomycin,4TBDMS,isomer #11	CN[C@@H]1[C@H]2O[C@@]3(O)C(O[Si](C)(C)C(C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3382.5	Semi standard non polar	33892256
Spectinomycin,4TBDMS,isomer #11	CN[C@@H]1[C@H]2O[C@@]3(O)C(O[Si](C)(C)C(C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3411.2	Standard non polar	33892256
Spectinomycin,4TBDMS,isomer #11	CN[C@@H]1[C@H]2O[C@@]3(O)C(O[Si](C)(C)C(C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3498.5	Standard polar	33892256
Spectinomycin,4TBDMS,isomer #12	CN[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C(C)(C)C)[C@]3(O)O[C@@H]2[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3371.7	Semi standard non polar	33892256
Spectinomycin,4TBDMS,isomer #12	CN[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C(C)(C)C)[C@]3(O)O[C@@H]2[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3430.2	Standard non polar	33892256
Spectinomycin,4TBDMS,isomer #12	CN[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C(C)(C)C)[C@]3(O)O[C@@H]2[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3490.6	Standard polar	33892256
Spectinomycin,4TBDMS,isomer #13	C[C@@H]1CC(=O)[C@]2(O)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3N(C)[Si](C)(C)C(C)(C)C	3562.2	Semi standard non polar	33892256
Spectinomycin,4TBDMS,isomer #13	C[C@@H]1CC(=O)[C@]2(O)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3N(C)[Si](C)(C)C(C)(C)C	3552.2	Standard non polar	33892256
Spectinomycin,4TBDMS,isomer #13	C[C@@H]1CC(=O)[C@]2(O)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3N(C)[Si](C)(C)C(C)(C)C	3362.1	Standard polar	33892256
Spectinomycin,4TBDMS,isomer #14	C[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@]2(O)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3N(C)[Si](C)(C)C(C)(C)C	3468.1	Semi standard non polar	33892256
Spectinomycin,4TBDMS,isomer #14	C[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@]2(O)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3N(C)[Si](C)(C)C(C)(C)C	3421.9	Standard non polar	33892256
Spectinomycin,4TBDMS,isomer #14	C[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@]2(O)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3N(C)[Si](C)(C)C(C)(C)C	3574.4	Standard polar	33892256
Spectinomycin,4TBDMS,isomer #15	C[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@]2(O)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]3N(C)[Si](C)(C)C(C)(C)C	3453.2	Semi standard non polar	33892256
Spectinomycin,4TBDMS,isomer #15	C[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@]2(O)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]3N(C)[Si](C)(C)C(C)(C)C	3425.6	Standard non polar	33892256
Spectinomycin,4TBDMS,isomer #15	C[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@]2(O)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]3N(C)[Si](C)(C)C(C)(C)C	3581.7	Standard polar	33892256
Spectinomycin,4TBDMS,isomer #2	CN[C@@H]1[C@H]2O[C@@]3(O[Si](C)(C)C(C)(C)C)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3462.7	Semi standard non polar	33892256
Spectinomycin,4TBDMS,isomer #2	CN[C@@H]1[C@H]2O[C@@]3(O[Si](C)(C)C(C)(C)C)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3618.8	Standard non polar	33892256
Spectinomycin,4TBDMS,isomer #2	CN[C@@H]1[C@H]2O[C@@]3(O[Si](C)(C)C(C)(C)C)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3261.6	Standard polar	33892256
Spectinomycin,4TBDMS,isomer #3	CN[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O[Si](C)(C)C(C)(C)C)O[C@@H]2[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3455.6	Semi standard non polar	33892256
Spectinomycin,4TBDMS,isomer #3	CN[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O[Si](C)(C)C(C)(C)C)O[C@@H]2[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3595.0	Standard non polar	33892256
Spectinomycin,4TBDMS,isomer #3	CN[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O[Si](C)(C)C(C)(C)C)O[C@@H]2[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3237.7	Standard polar	33892256
Spectinomycin,4TBDMS,isomer #4	CN[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C(C)(C)C)[C@]3(O[Si](C)(C)C(C)(C)C)O[C@@H]21	3397.2	Semi standard non polar	33892256
Spectinomycin,4TBDMS,isomer #4	CN[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C(C)(C)C)[C@]3(O[Si](C)(C)C(C)(C)C)O[C@@H]21	3443.3	Standard non polar	33892256
Spectinomycin,4TBDMS,isomer #4	CN[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C(C)(C)C)[C@]3(O[Si](C)(C)C(C)(C)C)O[C@@H]21	3375.0	Standard polar	33892256
Spectinomycin,4TBDMS,isomer #5	CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C(C)(C)C)[C@]3(O[Si](C)(C)C(C)(C)C)O[C@@H]2[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3391.1	Semi standard non polar	33892256
Spectinomycin,4TBDMS,isomer #5	CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C(C)(C)C)[C@]3(O[Si](C)(C)C(C)(C)C)O[C@@H]2[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3430.5	Standard non polar	33892256
Spectinomycin,4TBDMS,isomer #5	CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C=C(O[Si](C)(C)C(C)(C)C)[C@]3(O[Si](C)(C)C(C)(C)C)O[C@@H]2[C@@H](N(C)[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3399.0	Standard polar	33892256
Spectinomycin,4TBDMS,isomer #6	C[C@@H]1CC(=O)[C@]2(O[Si](C)(C)C(C)(C)C)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3N(C)[Si](C)(C)C(C)(C)C	3569.7	Semi standard non polar	33892256
Spectinomycin,4TBDMS,isomer #6	C[C@@H]1CC(=O)[C@]2(O[Si](C)(C)C(C)(C)C)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3N(C)[Si](C)(C)C(C)(C)C	3587.5	Standard non polar	33892256
Spectinomycin,4TBDMS,isomer #6	C[C@@H]1CC(=O)[C@]2(O[Si](C)(C)C(C)(C)C)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3N(C)[Si](C)(C)C(C)(C)C	3313.3	Standard polar	33892256
Spectinomycin,4TBDMS,isomer #7	CN[C@@H]1[C@H](O)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@H]2O[C@@]3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C	3368.0	Semi standard non polar	33892256
Spectinomycin,4TBDMS,isomer #7	CN[C@@H]1[C@H](O)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@H]2O[C@@]3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C	3383.7	Standard non polar	33892256
Spectinomycin,4TBDMS,isomer #7	CN[C@@H]1[C@H](O)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@H]2O[C@@]3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C	3400.5	Standard polar	33892256
Spectinomycin,4TBDMS,isomer #8	CN[C@@H]1[C@H]2O[C@@]3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@@H]1O	3386.9	Semi standard non polar	33892256
Spectinomycin,4TBDMS,isomer #8	CN[C@@H]1[C@H]2O[C@@]3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@@H]1O	3398.5	Standard non polar	33892256
Spectinomycin,4TBDMS,isomer #8	CN[C@@H]1[C@H]2O[C@@]3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@@H]1O	3408.9	Standard polar	33892256
Spectinomycin,4TBDMS,isomer #9	C[C@@H]1CC(=O)[C@]2(O[Si](C)(C)C(C)(C)C)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]3N(C)[Si](C)(C)C(C)(C)C	3550.7	Semi standard non polar	33892256
Spectinomycin,4TBDMS,isomer #9	C[C@@H]1CC(=O)[C@]2(O[Si](C)(C)C(C)(C)C)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]3N(C)[Si](C)(C)C(C)(C)C	3596.3	Standard non polar	33892256
Spectinomycin,4TBDMS,isomer #9	C[C@@H]1CC(=O)[C@]2(O[Si](C)(C)C(C)(C)C)O[C@H]3[C@H](O[C@@H]2O1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N(C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]3N(C)[Si](C)(C)C(C)(C)C	3307.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Spectinomycin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-6694000000-13d9ae69c7b91dc4a546	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spectinomycin GC-MS (3 TMS) - 70eV, Positive	splash10-001i-4325590000-5e7cf84e200533dac2de	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spectinomycin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spectinomycin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spectinomycin GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spectinomycin GC-MS (TBDMS_3_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spectinomycin GC-MS ("Spectinomycin,3TMS,#8" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spectinomycin Linear Ion Trap , negative-QTOF	splash10-08fr-0981000000-7b067e918b209eac92b8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spectinomycin LC-ESI-QQ , positive-QTOF	splash10-001i-0009000000-b9eac7fc0b26b25322e5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spectinomycin LC-ESI-QQ , positive-QTOF	splash10-001i-0109000000-579b95f7f98de34557b5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spectinomycin LC-ESI-QQ , positive-QTOF	splash10-001i-1905000000-2a7f6f7210597e02ca8b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spectinomycin LC-ESI-QQ , positive-QTOF	splash10-0005-8900000000-cbcc3a787f8ddb194a17	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spectinomycin LC-ESI-QQ , positive-QTOF	splash10-00dj-9200000000-8e0fffdf1e10bf82d5f6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spectinomycin LC-ESI-IT , positive-QTOF	splash10-000i-0931000000-72bf96c01e6ac30e14de	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spectinomycin Linear Ion Trap , positive-QTOF	splash10-000i-0963000000-2806611756fc50c1eada	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spectinomycin 10V, Positive-QTOF	splash10-00lr-0119000000-84d5f6249bbefcc3a453	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spectinomycin 20V, Positive-QTOF	splash10-014i-3937000000-6e2414757f458b675748	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spectinomycin 40V, Positive-QTOF	splash10-022i-9800000000-bacae73c7a3f1d7de79e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spectinomycin 10V, Negative-QTOF	splash10-001i-4269000000-ee14622c3d5d24c4c5ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spectinomycin 20V, Negative-QTOF	splash10-022i-2923000000-eb253f0e0455436a42df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spectinomycin 40V, Negative-QTOF	splash10-01ox-9800000000-7bbd831b82d2684fe3a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spectinomycin 10V, Positive-QTOF	splash10-001i-0009000000-ed7acfdc691b80062747	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spectinomycin 20V, Positive-QTOF	splash10-001i-0009000000-f848d0d9d61836db6a6a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spectinomycin 40V, Positive-QTOF	splash10-0f96-9070000000-a75c61da3f3f53ed5fb7	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spectinomycin 10V, Negative-QTOF	splash10-001i-0019000000-a84f323d2bda39a557f2	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spectinomycin 20V, Negative-QTOF	splash10-03di-1091000000-9f8b15e6c7a057bd0ec5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spectinomycin 40V, Negative-QTOF	splash10-05fu-9452000000-928983447daf3821a017	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Spectinomycin 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 DB00919	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00919	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00919

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00018037

Chemspider ID

14785

KEGG Compound ID

C02078

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Spectinomycin

METLIN ID

Not Available

PubChem Compound

15541

PDB ID

Not Available

ChEBI ID

9215

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)

Not Available

General References

Not Available

Showing metabocard for Spectinomycin (HMDB0015055)

MOL for HMDB0015055 (Spectinomycin)

3D MOL for HMDB0015055 (Spectinomycin)

3D SDF for HMDB0015055 (Spectinomycin)

3D-SDF for HMDB0015055 (Spectinomycin)

PDB for HMDB0015055 (Spectinomycin)

3D PDB for HMDB0015055 (Spectinomycin)

SMILES for HMDB0015055 (Spectinomycin)

INCHI for HMDB0015055 (Spectinomycin)

Structure for HMDB0015055 (Spectinomycin)

3D Structure for HMDB0015055 (Spectinomycin)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra