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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:45:24 UTC

Update Date

2021-09-26 22:54:18 UTC

HMDB ID

HMDB0245701

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Hydroxypregn-4-en-20-one

Description

3-Hydroxypregn-4-en-20-one, also known as 3-dihydroprogesterone or 3ALPHAHP, 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-Hydroxypregn-4-en-20-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-hydroxypregn-4-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-Hydroxypregn-4-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

HMDB0245701
     RDKit          3D
3-Hydroxypregn-4-en-20-one
 55 58  0  0  0  0  0  0  0  0999 V2000
   -4.5321    2.0632   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4259    0.6393   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2862    0.2392    0.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -0.2660   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5572   -1.6391    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001   -2.0215    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820   -1.2151   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963   -1.0266    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972   -2.3176    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339   -1.9494    1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877   -0.5789    0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0131    0.2350    1.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783    1.5697    1.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719    1.6048    1.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438    2.0572    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379    0.9845   -0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -0.2379   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -1.4140   -1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529   -0.2593   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    1.0918   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677    0.9459   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806    0.1521   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193    0.7796    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5994    2.3854   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872    2.7559    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847    2.1140   -1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452   -0.4148   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077   -2.3885   -0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620   -1.6144    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662   -1.8194    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333   -3.1057    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862   -1.5642   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854   -0.3750    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670   -2.9657   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683   -2.8764    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412   -1.8723    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366   -2.6826    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -0.0904    2.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443    2.2687    2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0946    2.5431    1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793    2.7549    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022    2.7212   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1028    0.6898   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    1.4140   -1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486   -1.1013   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195   -2.2451   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434   -1.8070   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352   -0.7958   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2227    1.5407    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4159    0.4792   -2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698    1.9875   -1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875    0.9904    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314    1.7716    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305    0.1294    1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22  4  1  0
 22  7  1  0
 19  8  1  0
 17 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
M  END

  Mrv1533004251502412D          

 23 26  0  0  0  0            999 V2000
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    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
    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
  5  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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 22  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245701

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1CCC2C3CCC4=CC(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,15-19,23H,4-11H2,1-3H3

> <INCHI_KEY>
QWVWXRKHAXWWSV-UHFFFAOYSA-N

> <FORMULA>
C21H32O2

> <MOLECULAR_WEIGHT>
316.485

> <EXACT_MASS>
316.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
37.55251567492927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}ethan-1-one

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.737265912666668

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.4030410395616

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.504415926529536

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7033675099251506

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
93.60269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0245701
     RDKit          3D
3-Hydroxypregn-4-en-20-one
 55 58  0  0  0  0  0  0  0  0999 V2000
   -4.5321    2.0632   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4259    0.6393   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2862    0.2392    0.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -0.2660   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5572   -1.6391    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001   -2.0215    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820   -1.2151   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963   -1.0266    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972   -2.3176    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339   -1.9494    1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877   -0.5789    0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0131    0.2350    1.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783    1.5697    1.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719    1.6048    1.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438    2.0572    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379    0.9845   -0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -0.2379   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -1.4140   -1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529   -0.2593   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    1.0918   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677    0.9459   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806    0.1521   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193    0.7796    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5994    2.3854   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872    2.7559    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847    2.1140   -1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452   -0.4148   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077   -2.3885   -0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620   -1.6144    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662   -1.8194    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333   -3.1057    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862   -1.5642   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854   -0.3750    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0683   -2.8764    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8366   -2.6826    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -0.0904    2.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443    2.2687    2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0946    2.5431    1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793    2.7549    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1028    0.6898   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    1.4140   -1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486   -1.1013   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195   -2.2451   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434   -1.8070   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352   -0.7958   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    1.7358   -1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    1.5407    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4159    0.4792   -2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698    1.9875   -1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875    0.9904    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314    1.7716    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305    0.1294    1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22  4  1  0
 22  7  1  0
 19  8  1  0
 17 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.363  -7.289   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  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   23  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   22                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   22                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   11   18   19                                             
CONECT   18   17                                                            
CONECT   19   17    8   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    4    7   23                                             
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0245701
HETATM    1  C1  UNL     1      -4.532   2.063  -0.546  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.426   0.639  -0.131  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.286   0.239   0.635  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.365  -0.266  -0.593  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.557  -1.639   0.020  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.200  -2.022   0.630  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.282  -1.215  -0.189  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.096  -1.027   0.280  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.797  -2.318   0.635  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.034  -1.949   1.403  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.488  -0.579   0.946  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.013   0.235   1.820  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.478   1.570   1.476  1.00  0.00           C  
HETATM   14  O2  UNL     1       4.872   1.605   1.730  1.00  0.00           O  
HETATM   15  C13 UNL     1       3.144   2.057   0.121  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.038   0.985  -0.922  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.308  -0.238  -0.477  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.925  -1.414  -1.259  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.853  -0.259  -0.806  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.199   1.092  -0.896  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.268   0.946  -1.245  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.981   0.152  -0.196  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.019   0.780   1.151  1.00  0.00           C  
HETATM   24  H1  UNL     1      -5.599   2.385  -0.545  1.00  0.00           H  
HETATM   25  H2  UNL     1      -3.987   2.756   0.103  1.00  0.00           H  
HETATM   26  H3  UNL     1      -4.185   2.114  -1.598  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.445  -0.415  -1.707  1.00  0.00           H  
HETATM   28  H5  UNL     1      -3.908  -2.388  -0.695  1.00  0.00           H  
HETATM   29  H6  UNL     1      -4.262  -1.614   0.873  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.166  -1.819   1.701  1.00  0.00           H  
HETATM   31  H8  UNL     1      -2.033  -3.106   0.403  1.00  0.00           H  
HETATM   32  H9  UNL     1      -1.286  -1.564  -1.230  1.00  0.00           H  
HETATM   33  H10 UNL     1       0.185  -0.375   1.195  1.00  0.00           H  
HETATM   34  H11 UNL     1       0.967  -2.966  -0.228  1.00  0.00           H  
HETATM   35  H12 UNL     1       0.068  -2.876   1.292  1.00  0.00           H  
HETATM   36  H13 UNL     1       1.741  -1.872   2.491  1.00  0.00           H  
HETATM   37  H14 UNL     1       2.837  -2.683   1.356  1.00  0.00           H  
HETATM   38  H15 UNL     1       3.118  -0.090   2.887  1.00  0.00           H  
HETATM   39  H16 UNL     1       3.044   2.269   2.258  1.00  0.00           H  
HETATM   40  H17 UNL     1       5.095   2.543   1.908  1.00  0.00           H  
HETATM   41  H18 UNL     1       2.279   2.755   0.145  1.00  0.00           H  
HETATM   42  H19 UNL     1       4.002   2.721  -0.207  1.00  0.00           H  
HETATM   43  H20 UNL     1       4.103   0.690  -1.168  1.00  0.00           H  
HETATM   44  H21 UNL     1       2.636   1.414  -1.839  1.00  0.00           H  
HETATM   45  H22 UNL     1       3.849  -1.101  -1.801  1.00  0.00           H  
HETATM   46  H23 UNL     1       3.219  -2.245  -0.614  1.00  0.00           H  
HETATM   47  H24 UNL     1       2.243  -1.807  -2.024  1.00  0.00           H  
HETATM   48  H25 UNL     1       0.635  -0.796  -1.760  1.00  0.00           H  
HETATM   49  H26 UNL     1       0.633   1.736  -1.686  1.00  0.00           H  
HETATM   50  H27 UNL     1       0.223   1.541   0.115  1.00  0.00           H  
HETATM   51  H28 UNL     1      -1.416   0.479  -2.222  1.00  0.00           H  
HETATM   52  H29 UNL     1      -1.670   1.988  -1.328  1.00  0.00           H  
HETATM   53  H30 UNL     1      -3.088   0.990   1.455  1.00  0.00           H  
HETATM   54  H31 UNL     1      -1.531   1.772   1.130  1.00  0.00           H  
HETATM   55  H32 UNL     1      -1.630   0.129   1.971  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3    4
CONECT    4    5   22   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   22   32
CONECT    8    9   19   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   12   17
CONECT   12   13   38
CONECT   13   14   15   39
CONECT   14   40
CONECT   15   16   41   42
CONECT   16   17   43   44
CONECT   17   18   19
CONECT   18   45   46   47
CONECT   19   20   48
CONECT   20   21   49   50
CONECT   21   22   51   52
CONECT   22   23
CONECT   23   53   54   55
END

HMDB0245701
     RDKit          3D
3-Hydroxypregn-4-en-20-one
 55 58  0  0  0  0  0  0  0  0999 V2000
   -4.5321    2.0632   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4259    0.6393   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2862    0.2392    0.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -0.2660   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5572   -1.6391    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001   -2.0215    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820   -1.2151   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963   -1.0266    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972   -2.3176    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339   -1.9494    1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877   -0.5789    0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0131    0.2350    1.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783    1.5697    1.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719    1.6048    1.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438    2.0572    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379    0.9845   -0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -0.2379   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -1.4140   -1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529   -0.2593   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    1.0918   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677    0.9459   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806    0.1521   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193    0.7796    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5994    2.3854   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872    2.7559    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847    2.1140   -1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452   -0.4148   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077   -2.3885   -0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620   -1.6144    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662   -1.8194    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333   -3.1057    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862   -1.5642   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854   -0.3750    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670   -2.9657   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683   -2.8764    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412   -1.8723    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366   -2.6826    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -0.0904    2.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443    2.2687    2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0946    2.5431    1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793    2.7549    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022    2.7212   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1028    0.6898   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    1.4140   -1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486   -1.1013   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195   -2.2451   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434   -1.8070   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352   -0.7958   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    1.7358   -1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    1.5407    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4159    0.4792   -2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698    1.9875   -1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875    0.9904    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314    1.7716    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305    0.1294    1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22  4  1  0
 22  7  1  0
 19  8  1  0
 17 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3 alpha-Hydroxy-4-pregnen-20-one	MeSH
3-Dihydroprogesterone	MeSH
3-Hydroxypregn-4-en-20-one, (3beta)-isomer	MeSH
3alpha-Dihydroprogesterone	MeSH
3AlphaHP	MeSH

Chemical Formula

C₂₁H₃₂O₂

Average Molecular Weight

316.485

Monoisotopic Molecular Weight

316.24023027

IUPAC Name

1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}ethan-1-one

Traditional Name

1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}ethanone

CAS Registry Number

Not Available

SMILES

CC(=O)C1CCC2C3CCC4=CC(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,15-19,23H,4-11H2,1-3H3

InChI Key

QWVWXRKHAXWWSV-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-4-steroid
3-hydroxysteroid
Oxosteroid
Hydroxysteroid
Delta-4-steroid
Secondary alcohol
Ketone
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.71	ALOGPS
logP	3.74	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	17.5	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	93.6 m³·mol⁻¹	ChemAxon
Polarizability	37.55 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	205.833	30932474
DeepCCS	[M+Na]+	181.059	30932474
AllCCS	[M+H]+	182.3	32859911
AllCCS	[M+H-H2O]+	179.3	32859911
AllCCS	[M+NH4]+	185.0	32859911
AllCCS	[M+Na]+	185.8	32859911
AllCCS	[M-H]-	186.9	32859911
AllCCS	[M+Na-2H]-	187.4	32859911
AllCCS	[M+HCOO]-	188.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxypregn-4-en-20-one	CC(=O)C1CCC2C3CCC4=CC(O)CCC4(C)C3CCC12C	2702.5	Standard polar	33892256
3-Hydroxypregn-4-en-20-one	CC(=O)C1CCC2C3CCC4=CC(O)CCC4(C)C3CCC12C	2770.1	Standard non polar	33892256
3-Hydroxypregn-4-en-20-one	CC(=O)C1CCC2C3CCC4=CC(O)CCC4(C)C3CCC12C	2701.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxypregn-4-en-20-one,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	2787.1	Semi standard non polar	33892256
3-Hydroxypregn-4-en-20-one,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	2752.3	Standard non polar	33892256
3-Hydroxypregn-4-en-20-one,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3117.7	Standard polar	33892256
3-Hydroxypregn-4-en-20-one,2TMS,isomer #2	C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	2757.3	Semi standard non polar	33892256
3-Hydroxypregn-4-en-20-one,2TMS,isomer #2	C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	2724.3	Standard non polar	33892256
3-Hydroxypregn-4-en-20-one,2TMS,isomer #2	C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3188.5	Standard polar	33892256
3-Hydroxypregn-4-en-20-one,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3296.4	Semi standard non polar	33892256
3-Hydroxypregn-4-en-20-one,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3279.4	Standard non polar	33892256
3-Hydroxypregn-4-en-20-one,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3369.2	Standard polar	33892256
3-Hydroxypregn-4-en-20-one,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3273.4	Semi standard non polar	33892256
3-Hydroxypregn-4-en-20-one,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3247.9	Standard non polar	33892256
3-Hydroxypregn-4-en-20-one,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3417.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxypregn-4-en-20-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kgd-0392000000-134bceb3e9b7f99360a1	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxypregn-4-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-Hydroxypregn-4-en-20-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxypregn-4-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-Hydroxypregn-4-en-20-one GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxypregn-4-en-20-one GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxypregn-4-en-20-one GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxypregn-4-en-20-one GC-MS (TBDMS_1_3) - 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-Hydroxypregn-4-en-20-one 10V, Positive-QTOF	splash10-014j-0079000000-4586299794561395f2cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypregn-4-en-20-one 20V, Positive-QTOF	splash10-00os-1983000000-455f09a75e15da41c27d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypregn-4-en-20-one 40V, Positive-QTOF	splash10-052f-6900000000-e29c057c7fd2e6e8b036	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypregn-4-en-20-one 10V, Negative-QTOF	splash10-014i-0009000000-be6e06313d0abca8e664	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypregn-4-en-20-one 20V, Negative-QTOF	splash10-014i-0049000000-7ee277af877ec9f7e8ee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypregn-4-en-20-one 40V, Negative-QTOF	splash10-00kr-0092000000-1a7f98e061024d9c2f4b	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

455121

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

521752

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-Hydroxypregn-4-en-20-one (HMDB0245701)

MOL for HMDB0245701 (3-Hydroxypregn-4-en-20-one)

3D MOL for HMDB0245701 (3-Hydroxypregn-4-en-20-one)

3D SDF for HMDB0245701 (3-Hydroxypregn-4-en-20-one)

3D-SDF for HMDB0245701 (3-Hydroxypregn-4-en-20-one)

PDB for HMDB0245701 (3-Hydroxypregn-4-en-20-one)

3D PDB for HMDB0245701 (3-Hydroxypregn-4-en-20-one)

SMILES for HMDB0245701 (3-Hydroxypregn-4-en-20-one)

INCHI for HMDB0245701 (3-Hydroxypregn-4-en-20-one)

Structure for HMDB0245701 (3-Hydroxypregn-4-en-20-one)

3D Structure for HMDB0245701 (3-Hydroxypregn-4-en-20-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra