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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:09:07 UTC

Update Date

2021-09-26 22:58:01 UTC

HMDB ID

HMDB0247995

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Androstane-3,17-diol 17-sulfate

Description

Androstane-3,17-diol 17-sulfate 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 Androstane-3,17-diol 17-sulfate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Androstane-3,17-diol 17-sulfate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Androstane-3,17-diol 17-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

  Mrv1652309112103092D          

 25 28  0  0  0  0            999 V2000
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -0.6800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749   -0.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295   -1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552    0.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 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
 14 15  1  0  0  0  0
 10 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
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  0  0  0  0
  5 25  1  0  0  0  0
M  END

HMDB0247995
     RDKit          3D
Androstane-3,17-diol 17-sulfate
 57 60  0  0  0  0  0  0  0  0999 V2000
    2.2921   -1.5436    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -0.0786    0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    0.3982    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549   -0.0716    1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.1945    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    1.3871    0.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461    0.2232   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288    0.7274   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925    0.8149   -1.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651   -0.1394   -2.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -0.3336   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784    0.2809    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631   -0.0361    1.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381    0.5913    1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354    0.0176    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -1.4341    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144    0.7085   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6391   -0.0645    0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7258    0.7844    0.9998 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.6288   -0.2256    1.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0776    1.6121    2.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6991    1.7293   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671    0.6901   -1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1554   -0.0074   -2.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331    0.3230   -0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588   -1.9743    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475   -1.7557    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -2.1058   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -0.1189    2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262    1.4958    1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461   -1.1682    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718    0.4047    2.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6476   -0.6043    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553    1.2262    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754    0.9811   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100   -0.7258   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253    1.7792   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762    1.8496   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    0.6602   -2.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    0.2450   -2.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005   -1.0971   -2.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -1.4230   -0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116    1.3958    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -1.1328    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664    0.4297    2.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170    1.6889    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224    0.4571    2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1630   -1.5303    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912   -2.0927    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246   -1.7727   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    1.7271    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5596    1.2579   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342    0.2183   -2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413    1.7632   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795    0.3952   -3.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552   -1.0915   -2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653    1.4340   -0.9797 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 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  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
  8  2  1  0
 25 11  1  0
 12  2  1  0
 25 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
M  END

  Mrv1652309112103092D          

 25 28  0  0  0  0            999 V2000
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -0.6800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749   -0.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295   -1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552    0.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 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
 14 15  1  0  0  0  0
 10 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
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  0  0  0  0
  5 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247995

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4CC(O)CCC34C)C1CCC2OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h12-17,20H,3-11H2,1-2H3,(H,21,22,23)

> <INCHI_KEY>
KWYNDVHEQWYGIL-UHFFFAOYSA-N

> <FORMULA>
C19H32O5S

> <MOLECULAR_WEIGHT>
372.52

> <EXACT_MASS>
372.197045304

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.225171006622304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}oxidanesulfonic acid

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
1.983412831788527

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.2963963211217

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.011164304141717

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6174097942313286

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
94.62299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247995
     RDKit          3D
Androstane-3,17-diol 17-sulfate
 57 60  0  0  0  0  0  0  0  0999 V2000
    2.2921   -1.5436    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -0.0786    0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    0.3982    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549   -0.0716    1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.1945    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    1.3871    0.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461    0.2232   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288    0.7274   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925    0.8149   -1.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651   -0.1394   -2.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -0.3336   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784    0.2809    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631   -0.0361    1.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381    0.5913    1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354    0.0176    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -1.4341    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144    0.7085   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6391   -0.0645    0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7258    0.7844    0.9998 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.6288   -0.2256    1.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0776    1.6121    2.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6991    1.7293   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671    0.6901   -1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1554   -0.0074   -2.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331    0.3230   -0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588   -1.9743    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475   -1.7557    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -2.1058   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -0.1189    2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262    1.4958    1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461   -1.1682    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718    0.4047    2.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6476   -0.6043    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553    1.2262    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754    0.9811   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100   -0.7258   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253    1.7792   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762    1.8496   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    0.6602   -2.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    0.2450   -2.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005   -1.0971   -2.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -1.4230   -0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116    1.3958    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -1.1328    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664    0.4297    2.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170    1.6889    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224    0.4571    2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1630   -1.5303    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912   -2.0927    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246   -1.7727   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    1.7271    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5596    1.2579   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342    0.2183   -2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413    1.7632   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795    0.3952   -3.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552   -1.0915   -2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653    1.4340   -0.9797 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 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  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
  8  2  1  0
 25 11  1  0
 12  2  1  0
 25 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.978  -1.480   0.000  0.00  0.00           O+0
HETATM   20  S   UNK     0       0.452  -1.269   0.000  0.00  0.00           S+0
HETATM   21  O   UNK     0      -1.073  -1.059   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.242  -2.795   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.663   0.256   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18   24                                             
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   14                                                            
CONECT   25    5                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0247995
HETATM    1  C1  UNL     1       2.292  -1.544   0.396  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.004  -0.079   0.481  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.648   0.398   1.787  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.055  -0.072   1.780  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.850   0.195   0.576  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.583   1.387   0.767  1.00  0.00           O  
HETATM    7  C6  UNL     1       4.146   0.223  -0.726  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.729   0.727  -0.595  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.992   0.815  -1.872  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.865  -0.139  -2.050  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.010  -0.334  -0.865  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.578   0.281   0.406  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.263  -0.036   1.580  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.638   0.591   1.399  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.235   0.018   0.166  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.543  -1.434   0.332  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.514   0.709  -0.276  1.00  0.00           C  
HETATM   18  O2  UNL     1      -4.639  -0.065   0.081  1.00  0.00           O  
HETATM   19  S1  UNL     1      -5.726   0.784   1.000  1.00  0.00           S  
HETATM   20  O3  UNL     1      -6.629  -0.226   1.693  1.00  0.00           O  
HETATM   21  O4  UNL     1      -5.078   1.612   2.046  1.00  0.00           O  
HETATM   22  O5  UNL     1      -6.699   1.729  -0.010  1.00  0.00           O  
HETATM   23  C17 UNL     1      -3.467   0.690  -1.794  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.155  -0.007  -2.169  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.333   0.323  -0.997  1.00  0.00           C  
HETATM   26  H1  UNL     1       2.059  -1.974   1.415  1.00  0.00           H  
HETATM   27  H2  UNL     1       3.348  -1.756   0.220  1.00  0.00           H  
HETATM   28  H3  UNL     1       1.696  -2.106  -0.313  1.00  0.00           H  
HETATM   29  H4  UNL     1       2.125  -0.119   2.644  1.00  0.00           H  
HETATM   30  H5  UNL     1       2.526   1.496   1.918  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.046  -1.168   2.044  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.572   0.405   2.665  1.00  0.00           H  
HETATM   33  H8  UNL     1       5.648  -0.604   0.501  1.00  0.00           H  
HETATM   34  H9  UNL     1       6.455   1.226   1.163  1.00  0.00           H  
HETATM   35  H10 UNL     1       4.675   0.981  -1.379  1.00  0.00           H  
HETATM   36  H11 UNL     1       4.210  -0.726  -1.313  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.825   1.779  -0.188  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.576   1.850  -2.060  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.692   0.660  -2.746  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.242   0.245  -2.912  1.00  0.00           H  
HETATM   41  H16 UNL     1       1.301  -1.097  -2.453  1.00  0.00           H  
HETATM   42  H17 UNL     1      -0.176  -1.423  -0.736  1.00  0.00           H  
HETATM   43  H18 UNL     1       0.512   1.396   0.233  1.00  0.00           H  
HETATM   44  H19 UNL     1      -0.377  -1.133   1.679  1.00  0.00           H  
HETATM   45  H20 UNL     1       0.166   0.430   2.488  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.517   1.689   1.246  1.00  0.00           H  
HETATM   47  H22 UNL     1      -2.222   0.457   2.315  1.00  0.00           H  
HETATM   48  H23 UNL     1      -3.163  -1.530   1.259  1.00  0.00           H  
HETATM   49  H24 UNL     1      -1.691  -2.093   0.451  1.00  0.00           H  
HETATM   50  H25 UNL     1      -3.225  -1.773  -0.495  1.00  0.00           H  
HETATM   51  H26 UNL     1      -3.580   1.727   0.127  1.00  0.00           H  
HETATM   52  H27 UNL     1      -7.560   1.258  -0.224  1.00  0.00           H  
HETATM   53  H28 UNL     1      -4.334   0.218  -2.249  1.00  0.00           H  
HETATM   54  H29 UNL     1      -3.341   1.763  -2.115  1.00  0.00           H  
HETATM   55  H30 UNL     1      -1.780   0.395  -3.132  1.00  0.00           H  
HETATM   56  H31 UNL     1      -2.355  -1.091  -2.209  1.00  0.00           H  
HETATM   57  H32 UNL     1      -1.165   1.434  -0.980  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    8   12
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6    7   33
CONECT    6   34
CONECT    7    8   35   36
CONECT    8    9   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   25   42
CONECT   12   13   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   17   25
CONECT   16   48   49   50
CONECT   17   18   23   51
CONECT   18   19
CONECT   19   20   20   21   21
CONECT   19   22
CONECT   22   52
CONECT   23   24   53   54
CONECT   24   25   55   56
CONECT   25   57
END

HMDB0247995
     RDKit          3D
Androstane-3,17-diol 17-sulfate
 57 60  0  0  0  0  0  0  0  0999 V2000
    2.2921   -1.5436    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -0.0786    0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    0.3982    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549   -0.0716    1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.1945    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    1.3871    0.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461    0.2232   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288    0.7274   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925    0.8149   -1.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651   -0.1394   -2.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -0.3336   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784    0.2809    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631   -0.0361    1.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381    0.5913    1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354    0.0176    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -1.4341    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144    0.7085   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6391   -0.0645    0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7258    0.7844    0.9998 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.6288   -0.2256    1.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0776    1.6121    2.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6991    1.7293   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671    0.6901   -1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1554   -0.0074   -2.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331    0.3230   -0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588   -1.9743    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475   -1.7557    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -2.1058   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -0.1189    2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262    1.4958    1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461   -1.1682    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718    0.4047    2.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6476   -0.6043    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553    1.2262    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754    0.9811   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100   -0.7258   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253    1.7792   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762    1.8496   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    0.6602   -2.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    0.2450   -2.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005   -1.0971   -2.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -1.4230   -0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116    1.3958    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -1.1328    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664    0.4297    2.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170    1.6889    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224    0.4571    2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1630   -1.5303    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912   -2.0927    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246   -1.7727   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    1.7271    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5596    1.2579   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342    0.2183   -2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413    1.7632   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795    0.3952   -3.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552   -1.0915   -2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653    1.4340   -0.9797 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 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  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
  8  2  1  0
 25 11  1  0
 12  2  1  0
 25 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Androstane-3,17-diol 17-sulfuric acid	Generator
Androstane-3,17-diol 17-sulphate	Generator
Androstane-3,17-diol 17-sulphuric acid	Generator
{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}oxidanesulfonate	HMDB
{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}oxidanesulphonate	HMDB
{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}oxidanesulphonic acid	HMDB

Chemical Formula

C₁₉H₃₂O₅S

Average Molecular Weight

372.52

Monoisotopic Molecular Weight

372.197045304

IUPAC Name

{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}oxidanesulfonic acid

Traditional Name

{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4CC(O)CCC34C)C1CCC2OS(O)(=O)=O

InChI Identifier

InChI=1S/C19H32O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h12-17,20H,3-11H2,1-2H3,(H,21,22,23)

InChI Key

KWYNDVHEQWYGIL-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
Androgen-skeleton
Androstane-skeleton
3-hydroxysteroid
Hydroxysteroid
Sulfuric acid ester
Alkyl sulfate
Sulfuric acid monoester
Sulfate-ester
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
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)

Source

Exogenous

Exogenous (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	0.11	ALOGPS
logP	1.98	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	-1	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	94.62 m³·mol⁻¹	ChemAxon
Polarizability	41.23 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]-	219.661	30932474
DeepCCS	[M+Na]+	195.226	30932474
AllCCS	[M+H]+	192.1	32859911
AllCCS	[M+H-H2O]+	189.6	32859911
AllCCS	[M+NH4]+	194.3	32859911
AllCCS	[M+Na]+	195.0	32859911
AllCCS	[M-H]-	187.8	32859911
AllCCS	[M+Na-2H]-	188.4	32859911
AllCCS	[M+HCOO]-	189.2	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Androstane-3,17-diol 17-sulfate,1TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1CCC1C2CCC2(C)C(OS(=O)(=O)O)CCC12	3171.3	Semi standard non polar	33892256
Androstane-3,17-diol 17-sulfate,1TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1CCC1C2CCC2(C)C(OS(=O)(=O)O)CCC12	2992.3	Standard non polar	33892256
Androstane-3,17-diol 17-sulfate,1TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1CCC1C2CCC2(C)C(OS(=O)(=O)O)CCC12	3752.5	Standard polar	33892256
Androstane-3,17-diol 17-sulfate,1TMS,isomer #2	CC12CCC(O)CC1CCC1C2CCC2(C)C(OS(=O)(=O)O[Si](C)(C)C)CCC12	3165.0	Semi standard non polar	33892256
Androstane-3,17-diol 17-sulfate,1TMS,isomer #2	CC12CCC(O)CC1CCC1C2CCC2(C)C(OS(=O)(=O)O[Si](C)(C)C)CCC12	3077.0	Standard non polar	33892256
Androstane-3,17-diol 17-sulfate,1TMS,isomer #2	CC12CCC(O)CC1CCC1C2CCC2(C)C(OS(=O)(=O)O[Si](C)(C)C)CCC12	3723.4	Standard polar	33892256
Androstane-3,17-diol 17-sulfate,2TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1CCC1C2CCC2(C)C(OS(=O)(=O)O[Si](C)(C)C)CCC12	3141.5	Semi standard non polar	33892256
Androstane-3,17-diol 17-sulfate,2TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1CCC1C2CCC2(C)C(OS(=O)(=O)O[Si](C)(C)C)CCC12	3198.5	Standard non polar	33892256
Androstane-3,17-diol 17-sulfate,2TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1CCC1C2CCC2(C)C(OS(=O)(=O)O[Si](C)(C)C)CCC12	3716.0	Standard polar	33892256
Androstane-3,17-diol 17-sulfate,1TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2CCC2(C)C(OS(=O)(=O)O)CCC12	3418.6	Semi standard non polar	33892256
Androstane-3,17-diol 17-sulfate,1TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2CCC2(C)C(OS(=O)(=O)O)CCC12	3331.6	Standard non polar	33892256
Androstane-3,17-diol 17-sulfate,1TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2CCC2(C)C(OS(=O)(=O)O)CCC12	3902.6	Standard polar	33892256
Androstane-3,17-diol 17-sulfate,1TBDMS,isomer #2	CC12CCC(O)CC1CCC1C2CCC2(C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC12	3376.3	Semi standard non polar	33892256
Androstane-3,17-diol 17-sulfate,1TBDMS,isomer #2	CC12CCC(O)CC1CCC1C2CCC2(C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC12	3384.3	Standard non polar	33892256
Androstane-3,17-diol 17-sulfate,1TBDMS,isomer #2	CC12CCC(O)CC1CCC1C2CCC2(C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC12	3855.6	Standard polar	33892256
Androstane-3,17-diol 17-sulfate,2TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2CCC2(C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC12	3600.6	Semi standard non polar	33892256
Androstane-3,17-diol 17-sulfate,2TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2CCC2(C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC12	3786.7	Standard non polar	33892256
Androstane-3,17-diol 17-sulfate,2TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CCC1C2CCC2(C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC12	3885.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Androstane-3,17-diol 17-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-0139000000-e99a76e0b6160b6951e2	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androstane-3,17-diol 17-sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androstane-3,17-diol 17-sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androstane-3,17-diol 17-sulfate 10V, Positive-QTOF	splash10-00di-0029000000-55abcfe3cf8977205b41	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androstane-3,17-diol 17-sulfate 20V, Positive-QTOF	splash10-0a4i-0391000000-d89d8b554701c1acca3d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androstane-3,17-diol 17-sulfate 40V, Positive-QTOF	splash10-0a4i-3910000000-48ae7391603723d8f5d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androstane-3,17-diol 17-sulfate 10V, Negative-QTOF	splash10-00di-0009000000-359fdd06873c275ace50	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androstane-3,17-diol 17-sulfate 20V, Negative-QTOF	splash10-00di-1009000000-9452a67b37ae450d9480	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androstane-3,17-diol 17-sulfate 40V, Negative-QTOF	splash10-00kb-9006000000-87de0e0d64a72b81f107	2021-10-12	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

Not Available

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

73744476

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 Androstane-3,17-diol 17-sulfate (HMDB0247995)

MOL for HMDB0247995 (Androstane-3,17-diol 17-sulfate)

3D MOL for HMDB0247995 (Androstane-3,17-diol 17-sulfate)

3D SDF for HMDB0247995 (Androstane-3,17-diol 17-sulfate)

3D-SDF for HMDB0247995 (Androstane-3,17-diol 17-sulfate)

PDB for HMDB0247995 (Androstane-3,17-diol 17-sulfate)

3D PDB for HMDB0247995 (Androstane-3,17-diol 17-sulfate)

SMILES for HMDB0247995 (Androstane-3,17-diol 17-sulfate)

INCHI for HMDB0247995 (Androstane-3,17-diol 17-sulfate)

Structure for HMDB0247995 (Androstane-3,17-diol 17-sulfate)

3D Structure for HMDB0247995 (Androstane-3,17-diol 17-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra