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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:02:06 UTC

Update Date

2022-09-22 17:44:20 UTC

HMDB ID

HMDB0245990

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,17-Dihydroxypregn-5-en-20-one

Description

3,17-Dihydroxypregn-5-en-20-one, also known as 17ALPHA hydroxypregnenolone, belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. Based on a literature review very few articles have been published on 3,17-Dihydroxypregn-5-en-20-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,17-dihydroxypregn-5-en-20-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,17-Dihydroxypregn-5-en-20-one 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

HMDB0246235
     RDKit          3D
1-[(10R,13S,17R)-10,13-Dimethyl-3,17-bis(oxidanyl)-1,2,3,4,7,8,9,11,12,14,15,...
 56 59  0  0  0  0  0  0  0  0999 V2000
   -5.2874    0.6754   -1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -0.3197   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7858   -1.4973   -1.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619    0.1733   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771    1.5632   -0.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -0.2836    1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936   -0.5865    1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061    0.0186    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -0.3686    0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.1864    2.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507   -0.8014    1.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7307   -0.4302    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537   -0.9968    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006    0.0962   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1303   -0.4852   -0.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319    0.7923   -1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    0.4785   -1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    0.5595   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    1.9352    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437    0.4250   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -0.1446   -1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217    0.1063   -1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923   -0.4496   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -1.9337   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708    1.1196   -2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1813    0.2106   -2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5545    1.5143   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5016    1.8361   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610   -1.1380    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0802    0.6120    1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978   -0.1662    2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -1.6679    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827    1.1248    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -1.4455    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041    0.8518    2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171   -0.8048    2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410   -1.5153    2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570   -1.7592   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852   -1.4404    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700    0.8015    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755   -0.7852   -1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505    1.8942   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493    0.4106   -2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254    1.2708   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -0.5360   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230    1.8677    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    2.6094   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081    2.4398    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    1.4504   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816   -1.2147   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886    0.4138   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138   -0.4159   -2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423    1.1769   -1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1053   -2.2587    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -2.5272   -0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968   -2.2688   -1.3906 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
  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
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23  4  1  0
 23  8  1  0
 20  9  1  0
 18 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
M  END


  Mrv1533004231520022D          

 24 27  0  0  0  0            999 V2000
    1.7243   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -2.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758   -3.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -3.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  4 23  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245990

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1(O)CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3

> <INCHI_KEY>
JERGUCIJOXJXHF-UHFFFAOYSA-N

> <FORMULA>
C21H32O3

> <MOLECULAR_WEIGHT>
332.484

> <EXACT_MASS>
332.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.76839733771091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}ethan-1-one

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.8339333296666673

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.613197522108244

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.699631740725032

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972436501688708

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
95.15669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-hydroxypregnenolone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246235
     RDKit          3D
1-[(10R,13S,17R)-10,13-Dimethyl-3,17-bis(oxidanyl)-1,2,3,4,7,8,9,11,12,14,15,...
 56 59  0  0  0  0  0  0  0  0999 V2000
   -5.2874    0.6754   -1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -0.3197   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7858   -1.4973   -1.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619    0.1733   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771    1.5632   -0.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -0.2836    1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936   -0.5865    1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061    0.0186    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -0.3686    0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.1864    2.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507   -0.8014    1.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7307   -0.4302    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537   -0.9968    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006    0.0962   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1303   -0.4852   -0.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319    0.7923   -1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    0.4785   -1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    0.5595   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    1.9352    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437    0.4250   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -0.1446   -1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217    0.1063   -1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923   -0.4496   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -1.9337   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708    1.1196   -2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1813    0.2106   -2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5545    1.5143   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5016    1.8361   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610   -1.1380    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0802    0.6120    1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978   -0.1662    2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6410   -1.5153    2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570   -1.7592   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852   -1.4404    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700    0.8015    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755   -0.7852   -1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505    1.8942   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493    0.4106   -2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254    1.2708   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -0.5360   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230    1.8677    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    2.6094   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081    2.4398    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    1.4504   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816   -1.2147   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886    0.4138   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138   -0.4159   -2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423    1.1769   -1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1053   -2.2587    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -2.5272   -0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968   -2.2688   -1.3906 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
  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
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23  4  1  0
 23  8  1  0
 20  9  1  0
 18 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
M  END

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       3.219  -3.741   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.211  -4.918   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.688  -6.367   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.839  -6.183   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6   23                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   12   19   20                                             
CONECT   19   18                                                            
CONECT   20   18    9   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    4    8   24                                             
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0246236
HETATM    1  C1  UNL     1      -4.777  -0.204   2.026  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.697  -0.699   1.123  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.029  -1.633   1.515  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.414  -0.109  -0.203  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.425   0.857  -0.450  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.588  -1.174  -1.274  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.178  -1.605  -1.635  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.337  -0.366  -1.405  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.081  -0.654  -1.075  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.327  -1.805  -0.163  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.471  -1.626   0.755  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.370  -0.638   0.636  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.446  -0.624   1.653  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.430   0.472   1.504  1.00  0.00           C  
HETATM   15  O3  UNL     1       5.739  -0.026   1.693  1.00  0.00           O  
HETATM   16  C13 UNL     1       4.406   1.197   0.207  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.041   1.561  -0.273  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.220   0.324  -0.463  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.671  -0.309  -1.785  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.738   0.634  -0.605  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.115   1.143   0.641  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.311   0.688   0.872  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.062   0.473  -0.389  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.261   1.883  -0.987  1.00  0.00           C  
HETATM   25  H1  UNL     1      -4.482  -0.235   3.076  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.650  -0.906   1.925  1.00  0.00           H  
HETATM   27  H3  UNL     1      -5.106   0.794   1.676  1.00  0.00           H  
HETATM   28  H4  UNL     1      -5.194   0.437  -0.912  1.00  0.00           H  
HETATM   29  H5  UNL     1      -4.155  -0.807  -2.153  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.126  -2.058  -0.882  1.00  0.00           H  
HETATM   31  H7  UNL     1      -2.201  -1.905  -2.707  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.845  -2.476  -1.066  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.352   0.175  -2.382  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.588  -0.914  -2.054  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.555  -2.744  -0.751  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.547  -2.083   0.455  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.558  -2.360   1.566  1.00  0.00           H  
HETATM   38  H14 UNL     1       3.956  -1.618   1.589  1.00  0.00           H  
HETATM   39  H15 UNL     1       2.997  -0.605   2.682  1.00  0.00           H  
HETATM   40  H16 UNL     1       4.295   1.231   2.320  1.00  0.00           H  
HETATM   41  H17 UNL     1       6.046   0.068   2.611  1.00  0.00           H  
HETATM   42  H18 UNL     1       5.017   0.635  -0.521  1.00  0.00           H  
HETATM   43  H19 UNL     1       4.963   2.168   0.362  1.00  0.00           H  
HETATM   44  H20 UNL     1       3.170   2.090  -1.257  1.00  0.00           H  
HETATM   45  H21 UNL     1       2.592   2.253   0.462  1.00  0.00           H  
HETATM   46  H22 UNL     1       2.191   0.192  -2.654  1.00  0.00           H  
HETATM   47  H23 UNL     1       2.547  -1.403  -1.779  1.00  0.00           H  
HETATM   48  H24 UNL     1       3.776  -0.140  -1.940  1.00  0.00           H  
HETATM   49  H25 UNL     1       0.594   1.373  -1.409  1.00  0.00           H  
HETATM   50  H26 UNL     1       0.729   0.805   1.509  1.00  0.00           H  
HETATM   51  H27 UNL     1       0.198   2.268   0.661  1.00  0.00           H  
HETATM   52  H28 UNL     1      -1.808   1.554   1.404  1.00  0.00           H  
HETATM   53  H29 UNL     1      -1.340  -0.136   1.610  1.00  0.00           H  
HETATM   54  H30 UNL     1      -1.414   2.527  -0.714  1.00  0.00           H  
HETATM   55  H31 UNL     1      -3.176   2.319  -0.551  1.00  0.00           H  
HETATM   56  H32 UNL     1      -2.352   1.740  -2.092  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4
CONECT    4    5    6   23
CONECT    5   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   23   33
CONECT    9   10   20   34
CONECT   10   11   35   36
CONECT   11   12   12   37
CONECT   12   13   18
CONECT   13   14   38   39
CONECT   14   15   16   40
CONECT   15   41
CONECT   16   17   42   43
CONECT   17   18   44   45
CONECT   18   19   20
CONECT   19   46   47   48
CONECT   20   21   49
CONECT   21   22   50   51
CONECT   22   23   52   53
CONECT   23   24
CONECT   24   54   55   56
END

HMDB0246235
     RDKit          3D
1-[(10R,13S,17R)-10,13-Dimethyl-3,17-bis(oxidanyl)-1,2,3,4,7,8,9,11,12,14,15,...
 56 59  0  0  0  0  0  0  0  0999 V2000
   -5.2874    0.6754   -1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -0.3197   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7858   -1.4973   -1.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619    0.1733   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771    1.5632   -0.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -0.2836    1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936   -0.5865    1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061    0.0186    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -0.3686    0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.1864    2.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507   -0.8014    1.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7307   -0.4302    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537   -0.9968    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006    0.0962   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1303   -0.4852   -0.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319    0.7923   -1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    0.4785   -1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    0.5595   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    1.9352    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437    0.4250   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -0.1446   -1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217    0.1063   -1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923   -0.4496   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -1.9337   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708    1.1196   -2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1813    0.2106   -2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5545    1.5143   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5016    1.8361   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610   -1.1380    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0802    0.6120    1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978   -0.1662    2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -1.6679    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827    1.1248    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -1.4455    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041    0.8518    2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171   -0.8048    2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410   -1.5153    2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570   -1.7592   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852   -1.4404    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700    0.8015    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755   -0.7852   -1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505    1.8942   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493    0.4106   -2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254    1.2708   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -0.5360   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230    1.8677    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    2.6094   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081    2.4398    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    1.4504   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816   -1.2147   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886    0.4138   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138   -0.4159   -2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423    1.1769   -1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1053   -2.2587    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -2.5272   -0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968   -2.2688   -1.3906 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
  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
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23  4  1  0
 23  8  1  0
 20  9  1  0
 18 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
17alpha Hydroxypregnenolone	HMDB
17-Hydroxypregnenolone, (3beta,13alpha,17alpha)-isomer	HMDB
17-Hydroxypregnenolone	HMDB
17-Hydroxypregnenolone, (3alpha)-isomer	HMDB
17 Hydroxypregnenolone	HMDB
17 alpha Hydroxypregnenolone	HMDB
17alpha-Hydroxypregnenolone	HMDB
17-Hydroxypregnenolone, (3beta,13alpha)-isomer	HMDB
17 alpha-Hydroxypregnenolone	HMDB
17-Hydroxypregnenolone, (3beta,17alpha)-isomer	HMDB
17-alpha-Hydroxypregnenolone	HMDB
Hydroxypregnenolone	HMDB

Chemical Formula

C₂₁H₃₂O₃

Average Molecular Weight

332.484

Monoisotopic Molecular Weight

332.23514489

IUPAC Name

1-{5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}ethan-1-one

Traditional Name

17-hydroxypregnenolone

CAS Registry Number

Not Available

SMILES

CC(=O)C1(O)CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3

InChI Key

JERGUCIJOXJXHF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-oxosteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
17-hydroxysteroid
Oxosteroid
Hydroxysteroid
Delta-5-steroid
Alpha-hydroxy ketone
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a 17-α-hydroxysteroid (CPD66-23 )

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	3.15	ALOGPS
logP	2.83	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	95.16 m³·mol⁻¹	ChemAxon
Polarizability	38.77 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]-	211.064	30932474
DeepCCS	[M+Na]+	186.29	30932474
AllCCS	[M+H]+	184.9	32859911
AllCCS	[M+H-H2O]+	182.1	32859911
AllCCS	[M+NH4]+	187.5	32859911
AllCCS	[M+Na]+	188.3	32859911
AllCCS	[M-H]-	189.0	32859911
AllCCS	[M+Na-2H]-	189.5	32859911
AllCCS	[M+HCOO]-	190.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.5796 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.19 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,17-Dihydroxypregn-5-en-20-one,1TMS,isomer #1	CC(=O)C1(O[Si](C)(C)C)CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C	2933.9	Semi standard non polar	33892256
3,17-Dihydroxypregn-5-en-20-one,1TMS,isomer #1	CC(=O)C1(O[Si](C)(C)C)CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C	2722.4	Standard non polar	33892256
3,17-Dihydroxypregn-5-en-20-one,1TMS,isomer #1	CC(=O)C1(O[Si](C)(C)C)CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C	3187.9	Standard polar	33892256
3,17-Dihydroxypregn-5-en-20-one,1TMS,isomer #3	C=C(O[Si](C)(C)C)C1(O)CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C	2851.9	Semi standard non polar	33892256
3,17-Dihydroxypregn-5-en-20-one,1TMS,isomer #3	C=C(O[Si](C)(C)C)C1(O)CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C	2708.5	Standard non polar	33892256
3,17-Dihydroxypregn-5-en-20-one,1TMS,isomer #3	C=C(O[Si](C)(C)C)C1(O)CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C	3322.3	Standard polar	33892256
3,17-Dihydroxypregn-5-en-20-one,2TMS,isomer #2	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C	2915.9	Semi standard non polar	33892256
3,17-Dihydroxypregn-5-en-20-one,2TMS,isomer #2	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C	2817.5	Standard non polar	33892256
3,17-Dihydroxypregn-5-en-20-one,2TMS,isomer #2	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C	3303.6	Standard polar	33892256
3,17-Dihydroxypregn-5-en-20-one,2TMS,isomer #3	C=C(O[Si](C)(C)C)C1(O)CCC2C3CC=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C	2852.1	Semi standard non polar	33892256
3,17-Dihydroxypregn-5-en-20-one,2TMS,isomer #3	C=C(O[Si](C)(C)C)C1(O)CCC2C3CC=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C	2809.8	Standard non polar	33892256
3,17-Dihydroxypregn-5-en-20-one,2TMS,isomer #3	C=C(O[Si](C)(C)C)C1(O)CCC2C3CC=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C	3353.7	Standard polar	33892256
3,17-Dihydroxypregn-5-en-20-one,3TMS,isomer #1	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CC=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C	2891.6	Semi standard non polar	33892256
3,17-Dihydroxypregn-5-en-20-one,3TMS,isomer #1	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CC=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C	2881.2	Standard non polar	33892256
3,17-Dihydroxypregn-5-en-20-one,3TMS,isomer #1	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CC=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C	3274.0	Standard polar	33892256
3,17-Dihydroxypregn-5-en-20-one,1TBDMS,isomer #1	CC(=O)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C	3188.6	Semi standard non polar	33892256
3,17-Dihydroxypregn-5-en-20-one,1TBDMS,isomer #1	CC(=O)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C	3023.5	Standard non polar	33892256
3,17-Dihydroxypregn-5-en-20-one,1TBDMS,isomer #1	CC(=O)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C	3332.6	Standard polar	33892256
3,17-Dihydroxypregn-5-en-20-one,1TBDMS,isomer #2	CC(=O)C1(O)CCC2C3CC=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C	3180.4	Semi standard non polar	33892256
3,17-Dihydroxypregn-5-en-20-one,1TBDMS,isomer #2	CC(=O)C1(O)CCC2C3CC=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C	3031.6	Standard non polar	33892256
3,17-Dihydroxypregn-5-en-20-one,1TBDMS,isomer #2	CC(=O)C1(O)CCC2C3CC=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C	3392.2	Standard polar	33892256
3,17-Dihydroxypregn-5-en-20-one,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1(O)CCC2C3CC=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C	3349.8	Semi standard non polar	33892256
3,17-Dihydroxypregn-5-en-20-one,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1(O)CCC2C3CC=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C	3318.0	Standard non polar	33892256
3,17-Dihydroxypregn-5-en-20-one,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1(O)CCC2C3CC=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C	3580.9	Standard polar	33892256
3,17-Dihydroxypregn-5-en-20-one,3TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CC=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C	3620.5	Semi standard non polar	33892256
3,17-Dihydroxypregn-5-en-20-one,3TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CC=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C	3614.1	Standard non polar	33892256
3,17-Dihydroxypregn-5-en-20-one,3TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CC=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C	3520.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,17-Dihydroxypregn-5-en-20-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-2295000000-8efc37642a255b1e1bc5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,17-Dihydroxypregn-5-en-20-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,17-Dihydroxypregn-5-en-20-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,17-Dihydroxypregn-5-en-20-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,17-Dihydroxypregn-5-en-20-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,17-Dihydroxypregn-5-en-20-one GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,17-Dihydroxypregn-5-en-20-one GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,17-Dihydroxypregn-5-en-20-one GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,17-Dihydroxypregn-5-en-20-one GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	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 - 3,17-Dihydroxypregn-5-en-20-one 10V, Negative-QTOF	splash10-001i-0009000000-0a4c4459914b8c983483	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,17-Dihydroxypregn-5-en-20-one 20V, Negative-QTOF	splash10-001i-0039000000-991711eea2931d39f1ee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,17-Dihydroxypregn-5-en-20-one 40V, Negative-QTOF	splash10-000i-1092000000-0a70f521f0ff9b630023	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,17-Dihydroxypregn-5-en-20-one 10V, Positive-QTOF	splash10-015a-0039000000-8182932e830eb66c18bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,17-Dihydroxypregn-5-en-20-one 20V, Positive-QTOF	splash10-0002-0694000000-e6791004709ca1c47d6f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,17-Dihydroxypregn-5-en-20-one 40V, Positive-QTOF	splash10-052e-2900000000-2bc47ce36913698c49b6	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

217096

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

247974

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 3,17-Dihydroxypregn-5-en-20-one (HMDB0245990)

MOL for HMDB0245990 (3,17-Dihydroxypregn-5-en-20-one)

3D MOL for HMDB0245990 (3,17-Dihydroxypregn-5-en-20-one)

3D SDF for HMDB0245990 (3,17-Dihydroxypregn-5-en-20-one)

3D-SDF for HMDB0245990 (3,17-Dihydroxypregn-5-en-20-one)

PDB for HMDB0245990 (3,17-Dihydroxypregn-5-en-20-one)

3D PDB for HMDB0245990 (3,17-Dihydroxypregn-5-en-20-one)

SMILES for HMDB0245990 (3,17-Dihydroxypregn-5-en-20-one)

INCHI for HMDB0245990 (3,17-Dihydroxypregn-5-en-20-one)

Structure for HMDB0245990 (3,17-Dihydroxypregn-5-en-20-one)

3D Structure for HMDB0245990 (3,17-Dihydroxypregn-5-en-20-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra