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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:26:56 UTC

Update Date

2021-09-26 23:06:19 UTC

HMDB ID

HMDB0253218

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3alpha-Hydroxy-5alpha-pregnan-20-one sulfate

Description

{14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-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. {14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxidanesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 3alpha-hydroxy-5alpha-pregnan-20-one sulfate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3alpha-Hydroxy-5alpha-pregnan-20-one 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

  Mrv1652310101701312D          

 27 30  0  0  0  0            999 V2000
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3269    1.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258    0.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1644    1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.7528    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13  1  1  0  0  0  0
 14  4  1  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 19 16  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21  3  1  0  0  0  0
 21 11  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 13  2  0  0  0  0
 26 15  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  2  0  0  0  0
 27 26  1  0  0  0  0
M  END

HMDB0253218
     RDKit          3D
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate
 61 64  0  0  0  0  0  0  0  0999 V2000
   -6.3590    0.3153   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9725    0.5713    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7426    1.6674    0.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0521   -0.5680    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250   -0.9438   -1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242   -1.8674   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028   -1.4296    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747   -1.1517   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597   -0.8170   -1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -0.1794   -1.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979    0.6160   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712    0.6972   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    0.1652   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7552    1.2154    0.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873    1.4022    0.3685 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.6214    2.5924   -0.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817    1.7119    1.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1072    0.0493   -0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056   -0.9025    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226   -1.1764    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953    0.1351    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    1.1369    1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -0.0278    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266    1.2135    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084    1.0477    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527   -0.3110    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -0.4816    2.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2231    0.0355   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7347   -0.6080    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0103    1.1751   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5090   -1.4080    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8039   -1.4702   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848   -0.0130   -1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372   -1.8564   -2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1585   -2.9006   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -2.2853    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -2.0709    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095   -1.7964   -2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212   -0.2254   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    0.5014   -2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -0.9391   -2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148    1.6788   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    0.1938   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009    1.7611   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994   -0.2575   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    0.1504   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9575   -0.7154    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -1.9011    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -1.7685    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996   -1.7206   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464    0.7681    2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258    1.4603    2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927    2.0797    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130   -0.1566    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990    2.0870    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5978    1.4065   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963    1.4245   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595    1.7455    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0789   -1.3857    2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822   -0.6463    2.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752    0.4172    2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  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  2  0
 15 17  2  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26  4  1  0
 26  7  1  0
 23  8  1  0
 21 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 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
 12 44  1  0
 13 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
M  END

  Mrv1652310101701312D          

 27 30  0  0  0  0            999 V2000
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3269    1.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258    0.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1644    1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.7528    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13  1  1  0  0  0  0
 14  4  1  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 19 16  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21  3  1  0  0  0  0
 21 11  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 13  2  0  0  0  0
 26 15  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  2  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253218

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12H2,1-3H3,(H,23,24,25)

> <INCHI_KEY>
MENQCIVHHONJLU-UHFFFAOYSA-N

> <FORMULA>
C21H34O5S

> <MOLECULAR_WEIGHT>
398.56

> <EXACT_MASS>
398.212695369

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
44.36483342505879

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
4.041923702

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.403041090785273

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3307184733126798

> <JCHEM_PKA_STRONGEST_BASIC>
-7.357160909683513

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
102.89849999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253218
     RDKit          3D
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate
 61 64  0  0  0  0  0  0  0  0999 V2000
   -6.3590    0.3153   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9725    0.5713    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7426    1.6674    0.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0521   -0.5680    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250   -0.9438   -1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242   -1.8674   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028   -1.4296    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747   -1.1517   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597   -0.8170   -1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -0.1794   -1.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979    0.6160   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712    0.6972   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    0.1652   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7552    1.2154    0.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873    1.4022    0.3685 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.6214    2.5924   -0.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817    1.7119    1.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1072    0.0493   -0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056   -0.9025    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226   -1.1764    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953    0.1351    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    1.1369    1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -0.0278    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266    1.2135    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084    1.0477    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527   -0.3110    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -0.4816    2.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2231    0.0355   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7347   -0.6080    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0103    1.1751   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5090   -1.4080    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8039   -1.4702   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848   -0.0130   -1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372   -1.8564   -2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1585   -2.9006   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -2.2853    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -2.0709    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095   -1.7964   -2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212   -0.2254   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    0.5014   -2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -0.9391   -2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148    1.6788   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    0.1938   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009    1.7611   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994   -0.2575   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    0.1504   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9575   -0.7154    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -1.9011    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -1.7685    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996   -1.7206   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464    0.7681    2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258    1.4603    2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927    2.0797    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130   -0.1566    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990    2.0870    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5978    1.4065   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963    1.4245   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595    1.7455    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0789   -1.3857    2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822   -0.6463    2.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752    0.4172    2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  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  2  0
 15 17  2  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26  4  1  0
 26  7  1  0
 23  8  1  0
 21 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 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
 12 44  1  0
 13 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
M  END

HEADER    PROTEIN                                 10-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-17         0                                  
HETATM    1  C   UNK     0       0.452   2.809   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.986   0.406   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.558   4.447   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      15.544   2.583   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      15.728   0.412   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      13.373   2.398   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
HETATM   27  S   UNK     0      14.551   1.405   0.000  0.00  0.00           S+0
CONECT    1   13                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4    5   14                                                       
CONECT    5    4   16                                                       
CONECT    6    7   17                                                       
CONECT    7    6   18                                                       
CONECT    8   10   15                                                       
CONECT    9   11   19                                                       
CONECT   10    8   20                                                       
CONECT   11    9   21                                                       
CONECT   12   14   15                                                       
CONECT   13    1   17   22                                                  
CONECT   14    4   12   20                                                  
CONECT   15    8   12   26                                                  
CONECT   16    5   18   19                                                  
CONECT   17    6   13   21                                                  
CONECT   18    7   16   21                                                  
CONECT   19    9   16   20                                                  
CONECT   20    2   10   14   19                                             
CONECT   21    3   11   17   18                                             
CONECT   22   13                                                            
CONECT   23   27                                                            
CONECT   24   27                                                            
CONECT   25   27                                                            
CONECT   26   15   27                                                       
CONECT   27   23   24   25   26                                             
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0253218
HETATM    1  C1  UNL     1      -6.359   0.315  -0.193  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.973   0.571   0.354  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.743   1.667   0.793  1.00  0.00           O  
HETATM    4  C3  UNL     1      -4.052  -0.568   0.284  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.925  -0.944  -1.199  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.724  -1.867  -1.118  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.903  -1.430   0.056  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.475  -1.152  -0.224  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.160  -0.817  -1.651  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.114  -0.179  -1.928  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.798   0.616  -0.882  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.271   0.697  -1.189  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.201   0.165  -0.169  1.00  0.00           C  
HETATM   14  O2  UNL     1       4.755   1.215   0.577  1.00  0.00           O  
HETATM   15  S1  UNL     1       6.387   1.402   0.368  1.00  0.00           S  
HETATM   16  O3  UNL     1       6.621   2.592  -0.542  1.00  0.00           O  
HETATM   17  O4  UNL     1       7.082   1.712   1.661  1.00  0.00           O  
HETATM   18  O5  UNL     1       7.107   0.049  -0.315  1.00  0.00           O  
HETATM   19  C13 UNL     1       3.706  -0.903   0.723  1.00  0.00           C  
HETATM   20  C14 UNL     1       2.223  -1.176   0.639  1.00  0.00           C  
HETATM   21  C15 UNL     1       1.495   0.135   0.510  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.896   1.137   1.566  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.005  -0.028   0.625  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.727   1.213   0.180  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.208   1.048   0.405  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.653  -0.311   0.742  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.644  -0.482   2.264  1.00  0.00           C  
HETATM   28  H1  UNL     1      -6.223   0.035  -1.273  1.00  0.00           H  
HETATM   29  H2  UNL     1      -6.735  -0.608   0.303  1.00  0.00           H  
HETATM   30  H3  UNL     1      -7.010   1.175  -0.053  1.00  0.00           H  
HETATM   31  H4  UNL     1      -4.509  -1.408   0.857  1.00  0.00           H  
HETATM   32  H5  UNL     1      -4.804  -1.470  -1.571  1.00  0.00           H  
HETATM   33  H6  UNL     1      -3.685  -0.013  -1.733  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.237  -1.856  -2.083  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.159  -2.901  -0.997  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.955  -2.285   0.798  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.135  -2.071   0.021  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.210  -1.796  -2.216  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.021  -0.225  -2.056  1.00  0.00           H  
HETATM   40  H13 UNL     1       0.991   0.501  -2.826  1.00  0.00           H  
HETATM   41  H14 UNL     1       1.867  -0.939  -2.301  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.415   1.679  -0.924  1.00  0.00           H  
HETATM   43  H16 UNL     1       3.472   0.194  -2.185  1.00  0.00           H  
HETATM   44  H17 UNL     1       3.601   1.761  -1.407  1.00  0.00           H  
HETATM   45  H18 UNL     1       5.099  -0.258  -0.718  1.00  0.00           H  
HETATM   46  H19 UNL     1       7.250   0.150  -1.292  1.00  0.00           H  
HETATM   47  H20 UNL     1       3.957  -0.715   1.805  1.00  0.00           H  
HETATM   48  H21 UNL     1       4.198  -1.901   0.519  1.00  0.00           H  
HETATM   49  H22 UNL     1       1.891  -1.768   1.490  1.00  0.00           H  
HETATM   50  H23 UNL     1       2.100  -1.721  -0.345  1.00  0.00           H  
HETATM   51  H24 UNL     1       2.646   0.768   2.276  1.00  0.00           H  
HETATM   52  H25 UNL     1       1.026   1.460   2.212  1.00  0.00           H  
HETATM   53  H26 UNL     1       2.193   2.080   1.041  1.00  0.00           H  
HETATM   54  H27 UNL     1      -0.213  -0.157   1.706  1.00  0.00           H  
HETATM   55  H28 UNL     1      -0.299   2.087   0.711  1.00  0.00           H  
HETATM   56  H29 UNL     1      -0.598   1.406  -0.911  1.00  0.00           H  
HETATM   57  H30 UNL     1      -2.796   1.424  -0.458  1.00  0.00           H  
HETATM   58  H31 UNL     1      -2.459   1.745   1.257  1.00  0.00           H  
HETATM   59  H32 UNL     1      -2.079  -1.386   2.571  1.00  0.00           H  
HETATM   60  H33 UNL     1      -3.682  -0.646   2.664  1.00  0.00           H  
HETATM   61  H34 UNL     1      -2.275   0.417   2.781  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3    4
CONECT    4    5   26   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   26   36
CONECT    8    9   23   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   21   42
CONECT   12   13   43   44
CONECT   13   14   19   45
CONECT   14   15
CONECT   15   16   16   17   17
CONECT   15   18
CONECT   18   46
CONECT   19   20   47   48
CONECT   20   21   49   50
CONECT   21   22   23
CONECT   22   51   52   53
CONECT   23   24   54
CONECT   24   25   55   56
CONECT   25   26   57   58
CONECT   26   27
CONECT   27   59   60   61
END

HMDB0253218
     RDKit          3D
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate
 61 64  0  0  0  0  0  0  0  0999 V2000
   -6.3590    0.3153   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9725    0.5713    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7426    1.6674    0.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0521   -0.5680    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250   -0.9438   -1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242   -1.8674   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028   -1.4296    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747   -1.1517   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597   -0.8170   -1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -0.1794   -1.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979    0.6160   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712    0.6972   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    0.1652   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7552    1.2154    0.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873    1.4022    0.3685 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.6214    2.5924   -0.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817    1.7119    1.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1072    0.0493   -0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056   -0.9025    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226   -1.1764    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953    0.1351    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    1.1369    1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -0.0278    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266    1.2135    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084    1.0477    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527   -0.3110    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -0.4816    2.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2231    0.0355   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7347   -0.6080    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0103    1.1751   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5090   -1.4080    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8039   -1.4702   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848   -0.0130   -1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372   -1.8564   -2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1585   -2.9006   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -2.2853    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -2.0709    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095   -1.7964   -2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212   -0.2254   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    0.5014   -2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -0.9391   -2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148    1.6788   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    0.1938   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009    1.7611   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994   -0.2575   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    0.1504   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9575   -0.7154    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -1.9011    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -1.7685    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996   -1.7206   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464    0.7681    2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258    1.4603    2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927    2.0797    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130   -0.1566    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990    2.0870    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5978    1.4065   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963    1.4245   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595    1.7455    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0789   -1.3857    2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822   -0.6463    2.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752    0.4172    2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  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  2  0
 15 17  2  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26  4  1  0
 26  7  1  0
 23  8  1  0
 21 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 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
 12 44  1  0
 13 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{14-acetyl-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-5-yl}oxidanesulfonate	Generator
{14-acetyl-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-5-yl}oxidanesulphonate	Generator
{14-acetyl-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-5-yl}oxidanesulphonic acid	Generator
{14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxidanesulfonate	Generator
{14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxidanesulphonate	Generator
{14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₁H₃₄O₅S

Average Molecular Weight

398.56

Monoisotopic Molecular Weight

398.212695369

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(=O)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C21H34O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12H2,1-3H3,(H,23,24,25)

InChI Key

MENQCIVHHONJLU-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
20-oxosteroid
Pregnane-skeleton
Oxosteroid
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Ketone
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
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	1.08	ALOGPS
logP	4.04	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	102.9 m³·mol⁻¹	ChemAxon
Polarizability	44.36 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]-	225.425	30932474
DeepCCS	[M+Na]+	200.99	30932474
AllCCS	[M+H]+	197.6	32859911
AllCCS	[M+H-H2O]+	195.3	32859911
AllCCS	[M+NH4]+	199.7	32859911
AllCCS	[M+Na]+	200.3	32859911
AllCCS	[M-H]-	195.8	32859911
AllCCS	[M+Na-2H]-	196.7	32859911
AllCCS	[M+HCOO]-	197.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate	CC(=O)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OS(O)(=O)=O	3704.2	Standard polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate	CC(=O)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OS(O)(=O)=O	2657.3	Standard non polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate	CC(=O)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OS(O)(=O)=O	3298.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate,1TMS,isomer #1	CC(=O)C1CCC2C3CCC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CCC12C	3323.4	Semi standard non polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate,1TMS,isomer #1	CC(=O)C1CCC2C3CCC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CCC12C	3186.0	Standard non polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate,1TMS,isomer #1	CC(=O)C1CCC2C3CCC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CCC12C	3843.8	Standard polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate,1TMS,isomer #2	CC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C	3310.7	Semi standard non polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate,1TMS,isomer #2	CC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C	3132.8	Standard non polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate,1TMS,isomer #2	CC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C	3981.5	Standard polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate,1TMS,isomer #3	C=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C	3257.4	Semi standard non polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate,1TMS,isomer #3	C=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C	3131.1	Standard non polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate,1TMS,isomer #3	C=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C	4071.6	Standard polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CCC12C	3313.9	Semi standard non polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CCC12C	3330.9	Standard non polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CCC12C	3890.4	Standard polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate,2TMS,isomer #2	C=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CCC12C	3254.7	Semi standard non polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate,2TMS,isomer #2	C=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CCC12C	3336.5	Standard non polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate,2TMS,isomer #2	C=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CCC12C	3967.6	Standard polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate,1TBDMS,isomer #1	CC(=O)C1CCC2C3CCC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3534.0	Semi standard non polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate,1TBDMS,isomer #1	CC(=O)C1CCC2C3CCC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3494.5	Standard non polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate,1TBDMS,isomer #1	CC(=O)C1CCC2C3CCC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3952.8	Standard polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate,1TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C	3554.6	Semi standard non polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate,1TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C	3455.2	Standard non polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate,1TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C	4123.5	Standard polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate,1TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C	3535.6	Semi standard non polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate,1TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C	3455.3	Standard non polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate,1TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C	4197.1	Standard polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3758.5	Semi standard non polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3922.4	Standard non polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4058.4	Standard polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3706.1	Semi standard non polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3922.6	Standard non polar	33892256
3alpha-Hydroxy-5alpha-pregnan-20-one sulfate,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4110.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - {14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxidanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-05al-1149000000-38b8f4079fa8235a43ab	2018-04-09	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxidanesulfonic acid 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 - 3alpha-Hydroxy-5alpha-pregnan-20-one sulfate 10V, Positive-QTOF	splash10-0002-0029000000-96cd4e4618ff3178d658	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Hydroxy-5alpha-pregnan-20-one sulfate 20V, Positive-QTOF	splash10-0udi-1079000000-39953c121981f0f62ee1	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Hydroxy-5alpha-pregnan-20-one sulfate 40V, Positive-QTOF	splash10-00si-2291000000-74fe53faef68129a1f30	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Hydroxy-5alpha-pregnan-20-one sulfate 10V, Negative-QTOF	splash10-0002-0009000000-baed642751583f8268a7	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Hydroxy-5alpha-pregnan-20-one sulfate 20V, Negative-QTOF	splash10-014j-0029000000-da5611e01ad568b4fd7b	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Hydroxy-5alpha-pregnan-20-one sulfate 40V, Negative-QTOF	splash10-0uyi-7069000000-7ac84753e9cce303ebac	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Hydroxy-5alpha-pregnan-20-one sulfate 10V, Positive-QTOF	splash10-0002-0009000000-d0df2788834f4634d738	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Hydroxy-5alpha-pregnan-20-one sulfate 20V, Positive-QTOF	splash10-0a4i-0293000000-fba50c904372cda72d20	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Hydroxy-5alpha-pregnan-20-one sulfate 40V, Positive-QTOF	splash10-0a4j-7950000000-d2d9791a71bc9ac79d68	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Hydroxy-5alpha-pregnan-20-one sulfate 10V, Negative-QTOF	splash10-0002-0009000000-4852778f2ef72b865e66	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Hydroxy-5alpha-pregnan-20-one sulfate 20V, Negative-QTOF	splash10-0002-1009000000-0a7cc0e890aaacad3204	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Hydroxy-5alpha-pregnan-20-one sulfate 40V, Negative-QTOF	splash10-0002-7009000000-9d55c331d86446c6101f	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

22460674

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 3alpha-Hydroxy-5alpha-pregnan-20-one sulfate (HMDB0253218)

MOL for HMDB0253218 (3alpha-Hydroxy-5alpha-pregnan-20-one sulfate)

3D MOL for HMDB0253218 (3alpha-Hydroxy-5alpha-pregnan-20-one sulfate)

3D SDF for HMDB0253218 (3alpha-Hydroxy-5alpha-pregnan-20-one sulfate)

3D-SDF for HMDB0253218 (3alpha-Hydroxy-5alpha-pregnan-20-one sulfate)

PDB for HMDB0253218 (3alpha-Hydroxy-5alpha-pregnan-20-one sulfate)

3D PDB for HMDB0253218 (3alpha-Hydroxy-5alpha-pregnan-20-one sulfate)

SMILES for HMDB0253218 (3alpha-Hydroxy-5alpha-pregnan-20-one sulfate)

INCHI for HMDB0253218 (3alpha-Hydroxy-5alpha-pregnan-20-one sulfate)

Structure for HMDB0253218 (3alpha-Hydroxy-5alpha-pregnan-20-one sulfate)

3D Structure for HMDB0253218 (3alpha-Hydroxy-5alpha-pregnan-20-one sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra