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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:40:01 UTC

HMDB ID

HMDB0000416

Secondary Accession Numbers

HMDB00416

Metabolite Identification

Common Name

17-Hydroxypregnenolone sulfate

Description

17-Hydroxypregnenolone sulfate is a precursor steroid. 17-Hydroxypregnenolone is a C21 steroid that is obtained by hydroxylation of pregnenolone at the C17 alpha position.17-Hydroxypregnenolone is considered a prohormone in the formation of dehydroepiandrosterone (DHEA), itself a prohormone of the sex steroids (Wikipedia).

Structure

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

17-Hydroxy-pregnenolone sulfate.mol
  Mrv0541 02231218312D          

 31 34  0  0  0  0            999 V2000
   -1.1041   -0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185   -1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -1.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -1.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -0.5617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7538   -0.1492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5384   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    0.9307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2861    1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619    0.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538    0.6758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7538    1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393    1.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249    0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -0.1492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3896   -0.5617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3896    0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029    1.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475   -1.3867    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600   -2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350   -0.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -1.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619   -0.9742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -0.9742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394    0.2633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538   -0.9742    0.0000 H   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  2  0  0  0  0
  6  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
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  1  0  0  0
 12 23  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
  3 27  1  0  0  0  0
 20 29  1  6  0  0  0
  8 30  1  1  0  0  0
  9 31  1  6  0  0  0
M  END

HMDB0000416
     RDKit          3D
17-Hydroxypregnenolone sulfate
 60 63  0  0  0  0  0  0  0  0999 V2000
   -6.0315   -1.3045   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1155   -0.1870   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4475    0.6268    0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178   -0.0645   -1.0852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6533   -1.1122   -2.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035    1.2877   -1.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    1.9870   -1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704    0.8389   -0.9508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4522    1.1381   -0.1613 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4766    1.9972   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682    1.9763   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    1.0755    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651    1.1653    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546   -0.2064    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323   -0.2223    0.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5231   -0.5331   -0.8308 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.4760    0.5411   -1.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5372   -0.7849   -1.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4326   -1.9436   -0.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590   -1.2046    1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   -1.3548    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901   -0.0266    0.9070 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1830    0.2574    2.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433   -0.1997    0.0771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6533   -1.2146    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692   -1.3705    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371   -0.0507   -0.1646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9561    0.5408    1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9708   -2.1197    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8433   -1.6847   -1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1031   -0.9758   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367   -1.9465   -1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6955    1.8781   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    1.0970   -2.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496    2.5499   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363    2.6811   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3824    0.2835   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    1.6591    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604    3.0419   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182    1.6708   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242    2.7783   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267    1.3527    1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971    1.9540    0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211   -0.4132   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7593   -2.0401    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467   -2.1924    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222   -0.9037    2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550   -1.8213   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188   -2.0270    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557    0.7272    2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084    0.9486    2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -0.7083    2.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607   -0.5710   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555   -1.0788    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209   -2.2066    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862   -2.0705    0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   -1.7903   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568    1.5545    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207    0.5202    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472   -0.1683    1.6846 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  6
  4  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  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27  4  1  0
 27  8  1  0
 24  9  1  0
 22 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  6
  9 38  1  1
 10 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  6
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
M  END

17-Hydroxy-pregnenolone sulfate.mol
  Mrv0541 02231218312D          

 31 34  0  0  0  0            999 V2000
   -1.1041   -0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185   -1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -1.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -1.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -0.5617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7538   -0.1492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5384   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    0.9307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2861    1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619    0.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538    0.6758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7538    1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393    1.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249    0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -0.1492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3896   -0.5617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3896    0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029    1.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475   -1.3867    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600   -2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350   -0.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -1.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619   -0.9742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -0.9742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394    0.2633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538   -0.9742    0.0000 H   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  2  0  0  0  0
  6  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
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  1  0  0  0
 12 23  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
  3 27  1  0  0  0  0
 20 29  1  6  0  0  0
  8 30  1  1  0  0  0
  9 31  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0000416

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(CC[C@]12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O6S/c1-13(22)21(23)11-8-18-16-5-4-14-12-15(27-28(24,25)26)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23H,5-12H2,1-3H3,(H,24,25,26)/t15?,16-,17+,18+,19+,20+,21+/m1/s1

> <INCHI_KEY>
OMOKWYAQVYBHMG-QUPIPBJSSA-N

> <FORMULA>
C21H32O6S

> <MOLECULAR_WEIGHT>
412.54

> <EXACT_MASS>
412.191959446

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.61477256213142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
2.8889190976666677

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.699631740725032

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.363275700722931

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8049717924397237

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
105.14849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-hydroxypregnenolone sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000416
     RDKit          3D
17-Hydroxypregnenolone sulfate
 60 63  0  0  0  0  0  0  0  0999 V2000
   -6.0315   -1.3045   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1155   -0.1870   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4475    0.6268    0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178   -0.0645   -1.0852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6533   -1.1122   -2.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035    1.2877   -1.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    1.9870   -1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704    0.8389   -0.9508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4522    1.1381   -0.1613 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4766    1.9972   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682    1.9763   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    1.0755    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651    1.1653    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546   -0.2064    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323   -0.2223    0.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5231   -0.5331   -0.8308 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.4760    0.5411   -1.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5372   -0.7849   -1.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4326   -1.9436   -0.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590   -1.2046    1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   -1.3548    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901   -0.0266    0.9070 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1830    0.2574    2.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433   -0.1997    0.0771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6533   -1.2146    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692   -1.3705    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371   -0.0507   -0.1646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9561    0.5408    1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9708   -2.1197    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8433   -1.6847   -1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1031   -0.9758   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367   -1.9465   -1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6955    1.8781   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    1.0970   -2.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496    2.5499   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363    2.6811   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3824    0.2835   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    1.6591    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604    3.0419   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182    1.6708   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242    2.7783   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267    1.3527    1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971    1.9540    0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211   -0.4132   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7593   -2.0401    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467   -2.1924    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222   -0.9037    2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550   -1.8213   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188   -2.0270    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557    0.7272    2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084    0.9486    2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -0.7083    2.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607   -0.5710   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555   -1.0788    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209   -2.2066    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862   -2.0705    0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   -1.7903   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568    1.5545    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207    0.5202    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472   -0.1683    1.6846 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  6
  4  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  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27  4  1  0
 27  8  1  0
 24  9  1  0
 22 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  6
  9 38  1  1
 10 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  6
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 17-Hydroxy-pregnenolone sulfate.mol               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.061  -0.279   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.395  -1.049   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.395  -2.589   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.061  -3.359   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.727  -2.589   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.606  -3.359   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.940  -2.589   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.940  -1.049   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.274  -0.279   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.738  -0.755   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.644   0.491   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.738   1.737   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.134   2.388   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.396   1.505   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.268   3.922   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.274   1.261   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.274   2.801   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.940   2.031   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.606   1.261   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.606  -0.279   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.727  -1.049   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.727   0.491   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.112   3.144   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0      -6.062  -2.589   0.000  0.00  0.00           S+0
HETATM   25  O   UNK     0      -6.832  -3.922   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.292  -1.255   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.728  -3.359   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -7.396  -1.819   0.000  0.00  0.00           O+0
HETATM   29  H   UNK     0       0.606  -1.819   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.940   0.491   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.274  -1.819   0.000  0.00  0.00           H+0
CONECT    1    2   21                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   20   30                                             
CONECT    9    8   10   16   31                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16   23                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12    9   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    8   21   29                                             
CONECT   21   20    1    5   22                                             
CONECT   22   21                                                            
CONECT   23   12                                                            
CONECT   24   25   26   27   28                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24    3                                                       
CONECT   28   24                                                            
CONECT   29   20                                                            
CONECT   30    8                                                            
CONECT   31    9                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0000416
HETATM    1  C1  UNL     1      -6.032  -1.304  -0.755  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.115  -0.187  -0.414  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.447   0.627   0.426  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.818  -0.064  -1.085  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.653  -1.112  -2.014  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.803   1.288  -1.806  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.530   1.987  -1.310  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.670   0.839  -0.951  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.452   1.138  -0.161  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.477   1.997  -0.967  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.868   1.976  -0.478  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.343   1.075   0.366  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.765   1.165   0.780  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.355  -0.206   0.471  1.00  0.00           C  
HETATM   15  O3  UNL     1       5.732  -0.222   0.597  1.00  0.00           O  
HETATM   16  S1  UNL     1       6.523  -0.533  -0.831  1.00  0.00           S  
HETATM   17  O4  UNL     1       7.476   0.541  -1.232  1.00  0.00           O  
HETATM   18  O5  UNL     1       5.537  -0.785  -1.939  1.00  0.00           O  
HETATM   19  O6  UNL     1       7.433  -1.944  -0.613  1.00  0.00           O  
HETATM   20  C13 UNL     1       3.659  -1.205   1.331  1.00  0.00           C  
HETATM   21  C14 UNL     1       2.231  -1.355   0.856  1.00  0.00           C  
HETATM   22  C15 UNL     1       1.490  -0.027   0.907  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.183   0.257   2.361  1.00  0.00           C  
HETATM   24  C17 UNL     1       0.243  -0.200   0.077  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.653  -1.215   0.702  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.969  -1.371   0.016  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.637  -0.051  -0.165  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.956   0.541   1.186  1.00  0.00           C  
HETATM   29  H1  UNL     1      -5.971  -2.120   0.014  1.00  0.00           H  
HETATM   30  H2  UNL     1      -5.843  -1.685  -1.776  1.00  0.00           H  
HETATM   31  H3  UNL     1      -7.103  -0.976  -0.749  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.837  -1.946  -1.515  1.00  0.00           H  
HETATM   33  H5  UNL     1      -4.696   1.878  -1.593  1.00  0.00           H  
HETATM   34  H6  UNL     1      -3.630   1.097  -2.891  1.00  0.00           H  
HETATM   35  H7  UNL     1      -2.050   2.550  -2.148  1.00  0.00           H  
HETATM   36  H8  UNL     1      -2.736   2.681  -0.488  1.00  0.00           H  
HETATM   37  H9  UNL     1      -1.382   0.284  -1.857  1.00  0.00           H  
HETATM   38  H10 UNL     1      -0.652   1.659   0.796  1.00  0.00           H  
HETATM   39  H11 UNL     1       0.060   3.042  -0.963  1.00  0.00           H  
HETATM   40  H12 UNL     1       0.418   1.671  -2.046  1.00  0.00           H  
HETATM   41  H13 UNL     1       2.524   2.778  -0.863  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.827   1.353   1.886  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.297   1.954   0.237  1.00  0.00           H  
HETATM   44  H16 UNL     1       4.121  -0.413  -0.594  1.00  0.00           H  
HETATM   45  H17 UNL     1       7.759  -2.040   0.300  1.00  0.00           H  
HETATM   46  H18 UNL     1       4.147  -2.192   1.176  1.00  0.00           H  
HETATM   47  H19 UNL     1       3.622  -0.904   2.387  1.00  0.00           H  
HETATM   48  H20 UNL     1       2.155  -1.821  -0.138  1.00  0.00           H  
HETATM   49  H21 UNL     1       1.719  -2.027   1.575  1.00  0.00           H  
HETATM   50  H22 UNL     1       2.056   0.727   2.833  1.00  0.00           H  
HETATM   51  H23 UNL     1       0.308   0.949   2.462  1.00  0.00           H  
HETATM   52  H24 UNL     1       1.002  -0.708   2.875  1.00  0.00           H  
HETATM   53  H25 UNL     1       0.561  -0.571  -0.919  1.00  0.00           H  
HETATM   54  H26 UNL     1      -0.755  -1.079   1.814  1.00  0.00           H  
HETATM   55  H27 UNL     1      -0.121  -2.207   0.606  1.00  0.00           H  
HETATM   56  H28 UNL     1      -2.586  -2.071   0.609  1.00  0.00           H  
HETATM   57  H29 UNL     1      -1.766  -1.790  -1.002  1.00  0.00           H  
HETATM   58  H30 UNL     1      -3.357   1.554   1.146  1.00  0.00           H  
HETATM   59  H31 UNL     1      -2.021   0.520   1.787  1.00  0.00           H  
HETATM   60  H32 UNL     1      -3.647  -0.168   1.685  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3    4
CONECT    4    5    6   27
CONECT    5   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   27   37
CONECT    9   10   24   38
CONECT   10   11   39   40
CONECT   11   12   12   41
CONECT   12   13   22
CONECT   13   14   42   43
CONECT   14   15   20   44
CONECT   15   16
CONECT   16   17   17   18   18
CONECT   16   19
CONECT   19   45
CONECT   20   21   46   47
CONECT   21   22   48   49
CONECT   22   23   24
CONECT   23   50   51   52
CONECT   24   25   53
CONECT   25   26   54   55
CONECT   26   27   56   57
CONECT   27   28
CONECT   28   58   59   60
END

HMDB0000416
     RDKit          3D
17-Hydroxypregnenolone sulfate
 60 63  0  0  0  0  0  0  0  0999 V2000
   -6.0315   -1.3045   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1155   -0.1870   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4475    0.6268    0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178   -0.0645   -1.0852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6533   -1.1122   -2.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035    1.2877   -1.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    1.9870   -1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704    0.8389   -0.9508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4522    1.1381   -0.1613 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4766    1.9972   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682    1.9763   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    1.0755    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651    1.1653    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546   -0.2064    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323   -0.2223    0.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5231   -0.5331   -0.8308 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.4760    0.5411   -1.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5372   -0.7849   -1.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4326   -1.9436   -0.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590   -1.2046    1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   -1.3548    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901   -0.0266    0.9070 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1830    0.2574    2.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433   -0.1997    0.0771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6533   -1.2146    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692   -1.3705    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371   -0.0507   -0.1646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9561    0.5408    1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9708   -2.1197    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8433   -1.6847   -1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1031   -0.9758   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367   -1.9465   -1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6955    1.8781   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    1.0970   -2.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496    2.5499   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363    2.6811   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3824    0.2835   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    1.6591    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604    3.0419   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182    1.6708   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242    2.7783   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267    1.3527    1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971    1.9540    0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211   -0.4132   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7593   -2.0401    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467   -2.1924    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222   -0.9037    2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550   -1.8213   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188   -2.0270    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557    0.7272    2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084    0.9486    2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -0.7083    2.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607   -0.5710   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555   -1.0788    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209   -2.2066    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862   -2.0705    0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   -1.7903   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568    1.5545    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207    0.5202    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472   -0.1683    1.6846 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  6
  4  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  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27  4  1  0
 27  8  1  0
 24  9  1  0
 22 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  6
  9 38  1  1
 10 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  6
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
17-Hydroxypregnenolone sulfuric acid	Generator
17-Hydroxypregnenolone sulphate	Generator
17-Hydroxypregnenolone sulphuric acid	Generator
17-Hydroxy-pregnenolone sulfate	HMDB
17-Hydroxy-pregnenolone sulphate	HMDB
17-Hydroxypregnenolone 3-sulfate	HMDB
17-Hydroxypregnenolone 3-sulphate	HMDB
17alpha-Hydroxypregnenolone sulfate	HMDB
17alpha-Hydroxypregnenolone sulphate	HMDB
17b-Hydroxypregnenolone 3-sulfate	HMDB
17b-Hydroxypregnenolone 3-sulphate	HMDB
17 alpha-Hydroxypregnenolone sulfate	HMDB

Chemical Formula

C₂₁H₃₂O₆S

Average Molecular Weight

412.54

Monoisotopic Molecular Weight

412.191959446

IUPAC Name

[(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanesulfonic acid

Traditional Name

17-hydroxypregnenolone sulfate

CAS Registry Number

2477-77-2

SMILES

[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(CC[C@]12C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C21H32O6S/c1-13(22)21(23)11-8-18-16-5-4-14-12-15(27-28(24,25)26)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23H,5-12H2,1-3H3,(H,24,25,26)/t15?,16-,17+,18+,19+,20+,21+/m1/s1

InChI Key

OMOKWYAQVYBHMG-QUPIPBJSSA-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
Hydroxysteroid
Oxosteroid
17-hydroxysteroid
Delta-5-steroid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Alpha-hydroxy ketone
Tertiary alcohol
Cyclic alcohol
Organic sulfuric acid or derivatives
Ketone
Alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Sulfates (LMST05020021 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.02 g/L	ALOGPS
logP	0.37	ALOGPS
logP	2.89	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-3.8	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	3	ChemAxon
Refractivity	105.15 m³·mol⁻¹	ChemAxon
Polarizability	44.61 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
DarkChem	[M+H]+	194.602	31661259
DarkChem	[M-H]-	189.28	31661259
AllCCS	[M+H]+	198.673	32859911
AllCCS	[M-H]-	197.853	32859911
DeepCCS	[M-2H]-	227.893	30932474
DeepCCS	[M+Na]+	202.327	30932474
AllCCS	[M+H]+	198.7	32859911
AllCCS	[M+H-H2O]+	196.5	32859911
AllCCS	[M+NH4]+	200.7	32859911
AllCCS	[M+Na]+	201.3	32859911
AllCCS	[M-H]-	197.9	32859911
AllCCS	[M+Na-2H]-	198.8	32859911
AllCCS	[M+HCOO]-	199.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.79 minutes	32390414
Predicted by Siyang on May 30, 2022	16.4456 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.77 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2846.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	321.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	209.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	410.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	714.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	752.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	84.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1315.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	493.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1640.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	421.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	466.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	277.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	357.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	24.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
17-Hydroxypregnenolone sulfate	[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(CC[C@]12C)OS(O)(=O)=O	3908.3	Standard polar	33892256
17-Hydroxypregnenolone sulfate	[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(CC[C@]12C)OS(O)(=O)=O	3050.9	Standard non polar	33892256
17-Hydroxypregnenolone sulfate	[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(CC[C@]12C)OS(O)(=O)=O	3401.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
17-Hydroxypregnenolone sulfate,1TMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	3452.1	Semi standard non polar	33892256
17-Hydroxypregnenolone sulfate,1TMS,isomer #2	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3429.9	Semi standard non polar	33892256
17-Hydroxypregnenolone sulfate,1TMS,isomer #3	C=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	3324.2	Semi standard non polar	33892256
17-Hydroxypregnenolone sulfate,2TMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3462.8	Semi standard non polar	33892256
17-Hydroxypregnenolone sulfate,2TMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3436.1	Standard non polar	33892256
17-Hydroxypregnenolone sulfate,2TMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4024.2	Standard polar	33892256
17-Hydroxypregnenolone sulfate,2TMS,isomer #2	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	3386.7	Semi standard non polar	33892256
17-Hydroxypregnenolone sulfate,2TMS,isomer #2	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	3377.2	Standard non polar	33892256
17-Hydroxypregnenolone sulfate,2TMS,isomer #2	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	4218.2	Standard polar	33892256
17-Hydroxypregnenolone sulfate,2TMS,isomer #3	C=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3347.0	Semi standard non polar	33892256
17-Hydroxypregnenolone sulfate,2TMS,isomer #3	C=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3429.6	Standard non polar	33892256
17-Hydroxypregnenolone sulfate,2TMS,isomer #3	C=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4165.1	Standard polar	33892256
17-Hydroxypregnenolone sulfate,3TMS,isomer #1	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3425.5	Semi standard non polar	33892256
17-Hydroxypregnenolone sulfate,3TMS,isomer #1	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3570.4	Standard non polar	33892256
17-Hydroxypregnenolone sulfate,3TMS,isomer #1	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4052.6	Standard polar	33892256
17-Hydroxypregnenolone sulfate,1TBDMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	3701.0	Semi standard non polar	33892256
17-Hydroxypregnenolone sulfate,1TBDMS,isomer #2	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3649.1	Semi standard non polar	33892256
17-Hydroxypregnenolone sulfate,1TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	3589.3	Semi standard non polar	33892256
17-Hydroxypregnenolone sulfate,2TBDMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3918.5	Semi standard non polar	33892256
17-Hydroxypregnenolone sulfate,2TBDMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4023.5	Standard non polar	33892256
17-Hydroxypregnenolone sulfate,2TBDMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4164.9	Standard polar	33892256
17-Hydroxypregnenolone sulfate,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	3881.3	Semi standard non polar	33892256
17-Hydroxypregnenolone sulfate,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	3964.7	Standard non polar	33892256
17-Hydroxypregnenolone sulfate,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	4356.0	Standard polar	33892256
17-Hydroxypregnenolone sulfate,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3806.2	Semi standard non polar	33892256
17-Hydroxypregnenolone sulfate,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4004.8	Standard non polar	33892256
17-Hydroxypregnenolone sulfate,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4310.2	Standard polar	33892256
17-Hydroxypregnenolone sulfate,3TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4086.1	Semi standard non polar	33892256
17-Hydroxypregnenolone sulfate,3TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4401.0	Standard non polar	33892256
17-Hydroxypregnenolone sulfate,3TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4209.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 17-Hydroxypregnenolone sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-007o-3049000000-9c6e65ea67163f53af17	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17-Hydroxypregnenolone sulfate GC-MS (1 TMS) - 70eV, Positive	splash10-01bc-3017900000-c6ea7d6f70ffeb89f234	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17-Hydroxypregnenolone sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17-Hydroxypregnenolone sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17-Hydroxypregnenolone sulfate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17-Hydroxypregnenolone sulfate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17-Hydroxypregnenolone sulfate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17-Hydroxypregnenolone sulfate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17-Hydroxypregnenolone 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 - 17-Hydroxypregnenolone sulfate 10V, Positive-QTOF	splash10-03di-0029700000-274d7e95447f04a41dce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Hydroxypregnenolone sulfate 20V, Positive-QTOF	splash10-014i-0069000000-742b7c9d057f124dec29	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Hydroxypregnenolone sulfate 40V, Positive-QTOF	splash10-00p1-1791000000-fa71d6406119fb6cb914	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Hydroxypregnenolone sulfate 10V, Negative-QTOF	splash10-03di-0004900000-bb7eb444a33e79f1bc5c	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Hydroxypregnenolone sulfate 20V, Negative-QTOF	splash10-02ar-1039100000-01f26facb55859a32471	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Hydroxypregnenolone sulfate 40V, Negative-QTOF	splash10-00m0-6079000000-0a468b106febe627e93e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Hydroxypregnenolone sulfate 10V, Positive-QTOF	splash10-03di-0008900000-8cd42f124dd146d329b0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Hydroxypregnenolone sulfate 20V, Positive-QTOF	splash10-014j-0394000000-7d3d1ee7f1377af66db4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Hydroxypregnenolone sulfate 40V, Positive-QTOF	splash10-054o-7694000000-5950827a4b89bce33690	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Hydroxypregnenolone sulfate 10V, Negative-QTOF	splash10-03di-0001900000-124239a49ac3287d9a2c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Hydroxypregnenolone sulfate 20V, Negative-QTOF	splash10-03xr-1008900000-ceb13132aa142a1414f2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Hydroxypregnenolone sulfate 40V, Negative-QTOF	splash10-0fr2-6009000000-bd6192774ade965b0af4	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Adrenal Cortex
Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	2.0 (1.56-5.03) uM	Infant (0-1 year old)	Both	Normal	3208699	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

FDB022032

KNApSAcK ID

Not Available

Chemspider ID

134824

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5405

PubChem Compound

152971

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

Gasparini, Francis J.; Hochberg, Richard B.; Lieberman, Seymour. Biosynthesis of steroid sulfates by the boar testes. Biochemistry (1976), 15(18), 3969-75.

Material Safety Data Sheet (MSDS)

Not Available

General References

Ohdoi C, Nyhan WL, Kuhara T: Chemical diagnosis of Lesch-Nyhan syndrome using gas chromatography-mass spectrometry detection. J Chromatogr B Analyt Technol Biomed Life Sci. 2003 Jul 15;792(1):123-30. [PubMed:12829005 ]
Shackleton C, Malunowicz E: Apparent pregnene hydroxylation deficiency (APHD): seeking the parentage of an orphan metabolome. Steroids. 2003 Oct;68(9):707-17. [PubMed:14625002 ]
Shimozawa K, Saisho S, Yata J, Kambegawa A: Age-related changes in serum 17-hydroxypregnenolone and 17-hydroxypregnenolone sulfate concentrations in human infancy and childhood. Endocrinol Jpn. 1988 Apr;35(2):189-95. [PubMed:3208699 ]

Showing metabocard for 17-Hydroxypregnenolone sulfate (HMDB0000416)

MOL for HMDB0000416 (17-Hydroxypregnenolone sulfate)

3D MOL for HMDB0000416 (17-Hydroxypregnenolone sulfate)

3D SDF for HMDB0000416 (17-Hydroxypregnenolone sulfate)

3D-SDF for HMDB0000416 (17-Hydroxypregnenolone sulfate)

PDB for HMDB0000416 (17-Hydroxypregnenolone sulfate)

3D PDB for HMDB0000416 (17-Hydroxypregnenolone sulfate)

SMILES for HMDB0000416 (17-Hydroxypregnenolone sulfate)

INCHI for HMDB0000416 (17-Hydroxypregnenolone sulfate)

Structure for HMDB0000416 (17-Hydroxypregnenolone sulfate)

3D Structure for HMDB0000416 (17-Hydroxypregnenolone sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra