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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:49:13 UTC

Update Date

2021-09-26 23:14:19 UTC

HMDB ID

HMDB0257762

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

Description

{13-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxidanesulfonic acid belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Based on a literature review very few articles have been published on {13-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxidanesulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(3s,8r,9s,10r,13s,14s)-16-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652308071921552D          

 26 29  0  0  0  0            999 V2000
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -0.8691    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3261   -0.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8218   -1.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2699   -0.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 20  1  1  0  0  0  0
 18  4  1  0  0  0  0
 15  5  1  0  0  0  0
 13  8  1  0  0  0  0
 26 23  1  0  0  0  0
M  END

HMDB0257762
     RDKit          3D
[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,...
 54 57  0  0  0  0  0  0  0  0999 V2000
   -3.4777   -0.0954    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2312    0.6908    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103    1.8838    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539    1.7416    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.3603    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879   -0.7410   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -1.7529   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945   -2.1016   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -1.1127    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -1.4431    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.4006    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208   -0.5620    1.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389   -0.8641   -0.0626 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.1326   -2.0069    0.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470   -1.0924   -1.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2365    0.4938   -0.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198    1.0019    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571    1.1698    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053    0.2854   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734    0.7537   -1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -0.1361   -0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445   -1.0840   -1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407   -0.1740   -1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8376   -0.8480   -1.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533    0.9556   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298    1.8897   -0.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624    0.0281    2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086   -1.1472    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3872    0.3650    1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948    2.7601   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290    2.1863    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000    2.4513    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417    2.0845   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363    0.3121    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -1.2846    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -2.6904   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886   -1.4950   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -3.1337   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930   -1.4715    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126   -2.4105    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134   -0.5239   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8758    1.2466    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994    1.6708   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372    1.4035    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    1.0596    1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037    2.2298    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    0.7795   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    0.1156   -1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006    1.7989   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    0.5542   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453   -1.5500   -2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606   -1.9260   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5898    0.1971   -2.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5112   -0.4217   -1.8652 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 21  2  1  0
 25  2  1  0
 19  5  1  0
 19  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
M  END


  Mrv1652308071921552D          

 26 29  0  0  0  0            999 V2000
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -0.8691    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3261   -0.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8218   -1.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2699   -0.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 20  1  1  0  0  0  0
 18  4  1  0  0  0  0
 15  5  1  0  0  0  0
 13  8  1  0  0  0  0
 26 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257762

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CC=C4CC(CCC34C)OS(O)(=O)=O)C1CC(O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O6S/c1-18-7-5-12(25-26(22,23)24)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)21/h3,12-16,20H,4-10H2,1-2H3,(H,22,23,24)

> <INCHI_KEY>
ALBNSVAJDFJRKQ-UHFFFAOYSA-N

> <FORMULA>
C19H28O6S

> <MOLECULAR_WEIGHT>
384.49

> <EXACT_MASS>
384.160659796

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.689263800389554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{13-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl}oxidanesulfonic acid

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
2.545624902666667

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.382196791349624

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3632757272512883

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5064184958879894

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
96.14289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{13-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257762
     RDKit          3D
[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,...
 54 57  0  0  0  0  0  0  0  0999 V2000
   -3.4777   -0.0954    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2312    0.6908    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103    1.8838    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539    1.7416    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.3603    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879   -0.7410   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -1.7529   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945   -2.1016   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -1.1127    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -1.4431    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.4006    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208   -0.5620    1.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389   -0.8641   -0.0626 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.1326   -2.0069    0.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470   -1.0924   -1.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2365    0.4938   -0.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198    1.0019    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571    1.1698    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053    0.2854   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734    0.7537   -1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -0.1361   -0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445   -1.0840   -1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407   -0.1740   -1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8376   -0.8480   -1.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533    0.9556   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298    1.8897   -0.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624    0.0281    2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086   -1.1472    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3872    0.3650    1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948    2.7601   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290    2.1863    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000    2.4513    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417    2.0845   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363    0.3121    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -1.2846    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -2.6904   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886   -1.4950   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -3.1337   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930   -1.4715    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126   -2.4105    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134   -0.5239   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8758    1.2466    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994    1.6708   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372    1.4035    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    1.0596    1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037    2.2298    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    0.7795   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    0.1156   -1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006    1.7989   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    0.5542   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453   -1.5500   -2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606   -1.9260   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5898    0.1971   -2.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5112   -0.4217   -1.8652 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 21  2  1  0
 25  2  1  0
 19  5  1  0
 19  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
M  END

HEADER    PROTEIN                                 07-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-AUG-19         0                                  
HETATM    1  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.851  -2.645   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.574  -2.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.338  -2.435   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.815  -3.884   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.782  -5.863   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0      16.885  -1.622   0.000  0.00  0.00           S+0
HETATM   24  O   UNK     0      17.409  -0.174   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      18.334  -2.146   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      15.437  -1.099   0.000  0.00  0.00           O+0
CONECT    1    2    3   20                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15    8                                             
CONECT   14   13                                                            
CONECT   15   13   16    5                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20    4                                             
CONECT   19   18                                                            
CONECT   20   18   21    1                                                  
CONECT   21   20                                                            
CONECT   22   10   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0257762
HETATM    1  C1  UNL     1      -3.478  -0.095   1.499  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.231   0.691   0.233  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.410   1.884   0.570  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.954   1.742   0.198  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.410   0.360   0.501  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.288  -0.741  -0.028  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.582  -1.753  -0.855  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.695  -2.102  -0.217  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.478  -1.113   0.202  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.778  -1.443   0.852  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.770  -0.401   0.436  1.00  0.00           C  
HETATM   12  O1  UNL     1       5.021  -0.562   1.005  1.00  0.00           O  
HETATM   13  S1  UNL     1       6.239  -0.864  -0.063  1.00  0.00           S  
HETATM   14  O2  UNL     1       7.133  -2.007   0.380  1.00  0.00           O  
HETATM   15  O3  UNL     1       5.747  -1.092  -1.475  1.00  0.00           O  
HETATM   16  O4  UNL     1       7.236   0.494  -0.125  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.320   1.002   0.669  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.857   1.170   0.883  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.005   0.285  -0.005  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.173   0.754  -1.413  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.420  -0.136  -0.774  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.444  -1.084  -1.280  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.641  -0.174  -1.479  1.00  0.00           C  
HETATM   24  O5  UNL     1      -5.838  -0.848  -1.253  1.00  0.00           O  
HETATM   25  C19 UNL     1      -4.453   0.956  -0.525  1.00  0.00           C  
HETATM   26  O6  UNL     1      -5.230   1.890  -0.459  1.00  0.00           O  
HETATM   27  H1  UNL     1      -2.662   0.028   2.215  1.00  0.00           H  
HETATM   28  H2  UNL     1      -3.709  -1.147   1.334  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.387   0.365   1.975  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.795   2.760  -0.019  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.529   2.186   1.636  1.00  0.00           H  
HETATM   32  H6  UNL     1      -0.400   2.451   0.881  1.00  0.00           H  
HETATM   33  H7  UNL     1      -0.742   2.084  -0.818  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.336   0.312   1.628  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.727  -1.285   0.859  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.213  -2.690  -0.842  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.489  -1.495  -1.929  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.021  -3.134  -0.075  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.593  -1.471   1.939  1.00  0.00           H  
HETATM   40  H14 UNL     1       3.113  -2.411   0.442  1.00  0.00           H  
HETATM   41  H15 UNL     1       3.913  -0.524  -0.673  1.00  0.00           H  
HETATM   42  H16 UNL     1       6.876   1.247   0.395  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.699   1.671  -0.157  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.837   1.404   1.589  1.00  0.00           H  
HETATM   45  H19 UNL     1       1.525   1.060   1.923  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.604   2.230   0.584  1.00  0.00           H  
HETATM   47  H21 UNL     1       0.269   0.780  -2.015  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.912   0.116  -1.978  1.00  0.00           H  
HETATM   49  H23 UNL     1       1.601   1.799  -1.441  1.00  0.00           H  
HETATM   50  H24 UNL     1      -2.139   0.554  -1.572  1.00  0.00           H  
HETATM   51  H25 UNL     1      -3.145  -1.550  -2.249  1.00  0.00           H  
HETATM   52  H26 UNL     1      -3.661  -1.926  -0.594  1.00  0.00           H  
HETATM   53  H27 UNL     1      -4.590   0.197  -2.531  1.00  0.00           H  
HETATM   54  H28 UNL     1      -6.511  -0.422  -1.865  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   21   25
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   19   34
CONECT    6    7   21   35
CONECT    7    8   36   37
CONECT    8    9    9   38
CONECT    9   10   19
CONECT   10   11   39   40
CONECT   11   12   17   41
CONECT   12   13
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   42
CONECT   17   18   43   44
CONECT   18   19   45   46
CONECT   19   20
CONECT   20   47   48   49
CONECT   21   22   50
CONECT   22   23   51   52
CONECT   23   24   25   53
CONECT   24   54
CONECT   25   26   26
END

HMDB0257762
     RDKit          3D
[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,...
 54 57  0  0  0  0  0  0  0  0999 V2000
   -3.4777   -0.0954    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2312    0.6908    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103    1.8838    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539    1.7416    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.3603    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879   -0.7410   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -1.7529   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945   -2.1016   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -1.1127    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -1.4431    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.4006    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208   -0.5620    1.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389   -0.8641   -0.0626 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.1326   -2.0069    0.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470   -1.0924   -1.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2365    0.4938   -0.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198    1.0019    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571    1.1698    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053    0.2854   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734    0.7537   -1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -0.1361   -0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445   -1.0840   -1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407   -0.1740   -1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8376   -0.8480   -1.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533    0.9556   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298    1.8897   -0.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624    0.0281    2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086   -1.1472    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3872    0.3650    1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948    2.7601   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290    2.1863    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000    2.4513    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417    2.0845   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363    0.3121    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -1.2846    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -2.6904   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886   -1.4950   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -3.1337   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930   -1.4715    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126   -2.4105    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134   -0.5239   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8758    1.2466    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994    1.6708   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372    1.4035    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    1.0596    1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037    2.2298    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    0.7795   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    0.1156   -1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006    1.7989   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    0.5542   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453   -1.5500   -2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606   -1.9260   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5898    0.1971   -2.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5112   -0.4217   -1.8652 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 21  2  1  0
 25  2  1  0
 19  5  1  0
 19  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{13-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl}oxidanesulfonate	Generator
{13-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl}oxidanesulphonate	Generator
{13-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl}oxidanesulphonic acid	Generator
16a-Hydroxy dhea 3-sulfuric acid	Generator
16a-Hydroxy dhea 3-sulphate	Generator
16a-Hydroxy dhea 3-sulphuric acid	Generator
(3beta)-16alpha-Hydroxy-17-oxoandrost-5-en-3-yl sulfate	HMDB
(3beta,16alpha)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulfate	HMDB
16alpha-Hydroxy-dhea 3-sulfate	HMDB
3beta-Sulfooxy-16alpha-hydroxy-androst-5-en-17-one	HMDB
(3b)-16a-Hydroxy-17-oxoandrost-5-en-3-yl sulfate	HMDB
(3b)-16a-Hydroxy-17-oxoandrost-5-en-3-yl sulfuric acid	HMDB
(3b)-16a-Hydroxy-17-oxoandrost-5-en-3-yl sulphate	HMDB
(3b)-16a-Hydroxy-17-oxoandrost-5-en-3-yl sulphuric acid	HMDB
(3beta)-16alpha-Hydroxy-17-oxoandrost-5-en-3-yl sulfuric acid	HMDB
(3beta)-16alpha-Hydroxy-17-oxoandrost-5-en-3-yl sulphate	HMDB
(3beta)-16alpha-Hydroxy-17-oxoandrost-5-en-3-yl sulphuric acid	HMDB
(3Β)-16α-hydroxy-17-oxoandrost-5-en-3-yl sulfate	HMDB
(3Β)-16α-hydroxy-17-oxoandrost-5-en-3-yl sulfuric acid	HMDB
(3Β)-16α-hydroxy-17-oxoandrost-5-en-3-yl sulphate	HMDB
(3Β)-16α-hydroxy-17-oxoandrost-5-en-3-yl sulphuric acid	HMDB
(3b,16a)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulfate	HMDB
(3b,16a)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulfuric acid	HMDB
(3b,16a)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulphate	HMDB
(3b,16a)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulphuric acid	HMDB
(3beta,16alpha)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulfuric acid	HMDB
(3beta,16alpha)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulphate	HMDB
(3beta,16alpha)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulphuric acid	HMDB
(3Β,16α)-16-hydroxy-17-oxoandrost-5-en-3-yl sulfate	HMDB
(3Β,16α)-16-hydroxy-17-oxoandrost-5-en-3-yl sulfuric acid	HMDB
(3Β,16α)-16-hydroxy-17-oxoandrost-5-en-3-yl sulphate	HMDB
(3Β,16α)-16-hydroxy-17-oxoandrost-5-en-3-yl sulphuric acid	HMDB
16a-Hydroxy-dhea 3-sulfate	HMDB
16a-Hydroxy-dhea 3-sulfuric acid	HMDB
16a-Hydroxy-dhea 3-sulphate	HMDB
16a-Hydroxy-dhea 3-sulphuric acid	HMDB
16alpha-Hydroxy-dhea 3-sulfuric acid	HMDB
16alpha-Hydroxy-dhea 3-sulphate	HMDB
16alpha-Hydroxy-dhea 3-sulphuric acid	HMDB
16Α-hydroxy-dhea 3-sulfate	HMDB
16Α-hydroxy-dhea 3-sulfuric acid	HMDB
16Α-hydroxy-dhea 3-sulphate	HMDB
16Α-hydroxy-dhea 3-sulphuric acid	HMDB
3b-Sulfooxy-16a-hydroxy-androst-5-en-17-one	HMDB
3b-Sulphooxy-16a-hydroxy-androst-5-en-17-one	HMDB
3beta-Sulphooxy-16alpha-hydroxy-androst-5-en-17-one	HMDB
3Β-sulfooxy-16α-hydroxy-androst-5-en-17-one	HMDB
3Β-sulphooxy-16α-hydroxy-androst-5-en-17-one	HMDB

Chemical Formula

C₁₉H₂₈O₆S

Average Molecular Weight

384.49

Monoisotopic Molecular Weight

384.160659796

IUPAC Name

{13-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl}oxidanesulfonic acid

Traditional Name

{13-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CC=C4CC(CCC34C)OS(O)(=O)=O)C1CC(O)C2=O

InChI Identifier

InChI=1S/C19H28O6S/c1-18-7-5-12(25-26(22,23)24)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)21/h3,12-16,20H,4-10H2,1-2H3,(H,22,23,24)

InChI Key

ALBNSVAJDFJRKQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Sulfated steroids

Direct Parent

Sulfated steroids

Alternative Parents

Substituents

Sulfated steroid skeleton
Androstane-skeleton
Hydroxysteroid
17-oxosteroid
Oxosteroid
16-hydroxysteroid
Delta-5-steroid
Sulfate-ester
Sulfuric acid monoester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Ketone
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.12	ALOGPS
logP	2.55	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	96.14 m³·mol⁻¹	ChemAxon
Polarizability	40.69 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	225.845	30932474
DeepCCS	[M+Na]+	202.135	30932474
AllCCS	[M+H]+	192.2	32859911
AllCCS	[M+H-H2O]+	189.8	32859911
AllCCS	[M+NH4]+	194.5	32859911
AllCCS	[M+Na]+	195.1	32859911
AllCCS	[M-H]-	189.3	32859911
AllCCS	[M+Na-2H]-	189.8	32859911
AllCCS	[M+HCOO]-	190.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate	CC12CCC3C(CC=C4CC(CCC34C)OS(O)(=O)=O)C1CC(O)C2=O	3938.8	Standard polar	33892256
[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate	CC12CCC3C(CC=C4CC(CCC34C)OS(O)(=O)=O)C1CC(O)C2=O	2556.5	Standard non polar	33892256
[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate	CC12CCC3C(CC=C4CC(CCC34C)OS(O)(=O)=O)C1CC(O)C2=O	3212.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,2TMS,isomer #1	CC12CCC3C(CC=C4CC(OS(=O)(=O)O[Si](C)(C)C)CCC43C)C1CC(O[Si](C)(C)C)C2=O	3325.4	Semi standard non polar	33892256
[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,2TMS,isomer #1	CC12CCC3C(CC=C4CC(OS(=O)(=O)O[Si](C)(C)C)CCC43C)C1CC(O[Si](C)(C)C)C2=O	3264.9	Standard non polar	33892256
[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,2TMS,isomer #1	CC12CCC3C(CC=C4CC(OS(=O)(=O)O[Si](C)(C)C)CCC43C)C1CC(O[Si](C)(C)C)C2=O	3956.1	Standard polar	33892256
[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,2TMS,isomer #2	CC12CCC(OS(=O)(=O)O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC12	3301.5	Semi standard non polar	33892256
[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,2TMS,isomer #2	CC12CCC(OS(=O)(=O)O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC12	3163.2	Standard non polar	33892256
[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,2TMS,isomer #2	CC12CCC(OS(=O)(=O)O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC12	4042.2	Standard polar	33892256
[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,2TMS,isomer #3	CC12CCC(OS(=O)(=O)O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=C(O)CC12	3270.0	Semi standard non polar	33892256
[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,2TMS,isomer #3	CC12CCC(OS(=O)(=O)O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=C(O)CC12	3181.3	Standard non polar	33892256
[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,2TMS,isomer #3	CC12CCC(OS(=O)(=O)O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=C(O)CC12	3969.9	Standard polar	33892256
[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,3TMS,isomer #1	CC12CCC(OS(=O)(=O)O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC12	3310.2	Semi standard non polar	33892256
[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,3TMS,isomer #1	CC12CCC(OS(=O)(=O)O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC12	3358.0	Standard non polar	33892256
[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,3TMS,isomer #1	CC12CCC(OS(=O)(=O)O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC12	3907.9	Standard polar	33892256
[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,2TBDMS,isomer #1	CC12CCC3C(CC=C4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC43C)C1CC(O[Si](C)(C)C(C)(C)C)C2=O	3772.4	Semi standard non polar	33892256
[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,2TBDMS,isomer #1	CC12CCC3C(CC=C4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC43C)C1CC(O[Si](C)(C)C(C)(C)C)C2=O	3887.4	Standard non polar	33892256
[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,2TBDMS,isomer #1	CC12CCC3C(CC=C4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC43C)C1CC(O[Si](C)(C)C(C)(C)C)C2=O	4128.5	Standard polar	33892256
[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,2TBDMS,isomer #2	CC12CCC(OS(=O)(=O)O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC12	3803.2	Semi standard non polar	33892256
[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,2TBDMS,isomer #2	CC12CCC(OS(=O)(=O)O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC12	3739.3	Standard non polar	33892256
[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,2TBDMS,isomer #2	CC12CCC(OS(=O)(=O)O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC12	4214.7	Standard polar	33892256
[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,2TBDMS,isomer #3	CC12CCC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=C(O)CC12	3720.1	Semi standard non polar	33892256
[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,2TBDMS,isomer #3	CC12CCC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=C(O)CC12	3764.1	Standard non polar	33892256
[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,2TBDMS,isomer #3	CC12CCC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=C(O)CC12	4146.5	Standard polar	33892256
[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,3TBDMS,isomer #1	CC12CCC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC12	3952.7	Semi standard non polar	33892256
[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,3TBDMS,isomer #1	CC12CCC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC12	4182.6	Standard non polar	33892256
[(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,3TBDMS,isomer #1	CC12CCC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC12	4096.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6u-0049000000-e282e6bda9decce33a5b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate 10V, Positive-QTOF	splash10-000i-0049000000-ae4f8e4741067f9517ce	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate 20V, Positive-QTOF	splash10-000i-0091000000-5484c08bc6ae08337006	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate 40V, Positive-QTOF	splash10-0cdi-2690000000-ddc843af1b4ba4e2afcb	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate 10V, Negative-QTOF	splash10-001i-0019000000-23a63b39a7b42e2be350	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate 20V, Negative-QTOF	splash10-0udr-0059000000-03cbbc461804a913280a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate 40V, Negative-QTOF	splash10-0f80-5093000000-425d85afa823da5d498f	2019-02-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB034842

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72986290

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for [(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate (HMDB0257762)

MOL for HMDB0257762 ([(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate)

3D MOL for HMDB0257762 ([(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate)

3D SDF for HMDB0257762 ([(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate)

3D-SDF for HMDB0257762 ([(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate)

PDB for HMDB0257762 ([(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate)

3D PDB for HMDB0257762 ([(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate)

SMILES for HMDB0257762 ([(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate)

INCHI for HMDB0257762 ([(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate)

Structure for HMDB0257762 ([(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate)

3D Structure for HMDB0257762 ([(3S,8R,9S,10R,13S,14S)-16-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra