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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:57:00 UTC

Update Date

2021-09-26 22:54:38 UTC

HMDB ID

HMDB0245902

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Hydroxypregnan-20-one

Description

1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}ethan-1-one 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 1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}ethan-1-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-hydroxypregnan-20-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Hydroxypregnan-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

HMDB0246257
     RDKit          3D
3beta-Hydroxypregnan-20-one
 57 60  0  0  0  0  0  0  0  0999 V2000
   -5.6780   -0.0520   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057   -0.6221   -0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224   -1.3382   -1.8666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092   -0.2803    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331    1.2338    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375    1.3482    1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    0.1982    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546    0.7624   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438    2.0769    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    2.1450   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    1.0507    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642    1.3499    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276    0.5865   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154    1.0772   -1.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727   -0.8743   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   -0.8042   -1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -0.2536   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762   -1.2725    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075   -0.2012   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436   -1.5604   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -1.3297   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -0.8729    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520   -2.0955    1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3463   -0.6654   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6624    0.9732   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1768    0.0362   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301   -0.5357    1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551    1.7443    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350    1.5987   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018    1.0814    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393    2.3160    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -0.0903    1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    1.0634   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139    2.9569   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564    2.0034    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916    3.1341   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737    1.9876   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851    1.1051    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963    2.4468    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284    1.2701    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7819    0.5557   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    0.4148   -2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413   -1.2908    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927   -1.4293   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718   -1.7923   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252   -0.1042   -2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725   -1.4131    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667   -0.9305    1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -2.2616    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7755    0.1000   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -2.1889    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839   -2.1216   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   -0.6659   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -2.3682   -1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925   -1.8205    2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651   -2.9321    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192   -2.4492    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 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
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
M  END


  Mrv1652310101701292D          

 23 26  0  0  0  0            999 V2000
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13  1  1  0  0  0  0
 14  4  1  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 19 16  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21  3  1  0  0  0  0
 21 11  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 13  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245902

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O2/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/h14-19,23H,4-12H2,1-3H3

> <INCHI_KEY>
AURFZBICLPNKBZ-UHFFFAOYSA-N

> <FORMULA>
C21H34O2

> <MOLECULAR_WEIGHT>
318.501

> <EXACT_MASS>
318.255880335

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
38.46722472406692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}ethan-1-one

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.9869379340000006

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.403041090785273

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296396321121705

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569558150513044

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
92.90669999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0246257
     RDKit          3D
3beta-Hydroxypregnan-20-one
 57 60  0  0  0  0  0  0  0  0999 V2000
   -5.6780   -0.0520   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057   -0.6221   -0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224   -1.3382   -1.8666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092   -0.2803    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331    1.2338    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375    1.3482    1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    0.1982    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546    0.7624   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438    2.0769    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    2.1450   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    1.0507    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642    1.3499    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276    0.5865   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154    1.0772   -1.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727   -0.8743   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   -0.8042   -1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -0.2536   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762   -1.2725    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075   -0.2012   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436   -1.5604   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -1.3297   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -0.8729    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520   -2.0955    1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3463   -0.6654   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6624    0.9732   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1768    0.0362   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301   -0.5357    1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551    1.7443    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350    1.5987   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018    1.0814    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393    2.3160    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -0.0903    1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    1.0634   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139    2.9569   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564    2.0034    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916    3.1341   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737    1.9876   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851    1.1051    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963    2.4468    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284    1.2701    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7819    0.5557   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    0.4148   -2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413   -1.2908    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927   -1.4293   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718   -1.7923   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252   -0.1042   -2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725   -1.4131    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667   -0.9305    1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -2.2616    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7755    0.1000   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -2.1889    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839   -2.1216   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   -0.6659   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -2.3682   -1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925   -1.8205    2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651   -2.9321    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192   -2.4492    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 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
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
M  END

HEADER    PROTEIN                                 10-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-17         0                                  
HETATM    1  C   UNK     0       0.452   2.809   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.986   0.406   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.558   4.447   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4    5   14                                                       
CONECT    5    4   16                                                       
CONECT    6    7   17                                                       
CONECT    7    6   18                                                       
CONECT    8   10   15                                                       
CONECT    9   11   19                                                       
CONECT   10    8   20                                                       
CONECT   11    9   21                                                       
CONECT   12   14   15                                                       
CONECT   13    1   17   22                                                  
CONECT   14    4   12   20                                                  
CONECT   15    8   12   23                                                  
CONECT   16    5   18   19                                                  
CONECT   17    6   13   21                                                  
CONECT   18    7   16   21                                                  
CONECT   19    9   16   20                                                  
CONECT   20    2   10   14   19                                             
CONECT   21    3   11   17   18                                             
CONECT   22   13                                                            
CONECT   23   15                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0246257
HETATM    1  C1  UNL     1      -5.678  -0.052  -1.078  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.306  -0.622  -0.972  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.922  -1.338  -1.867  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.509  -0.280   0.206  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.333   1.234   0.247  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.238   1.348   1.284  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.291   0.198   0.923  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.355   0.762  -0.132  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.244   2.077   0.320  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.638   2.145  -0.257  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.435   1.051   0.461  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.864   1.350   0.433  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.728   0.586  -0.492  1.00  0.00           C  
HETATM   14  O2  UNL     1       4.715   1.077  -1.796  1.00  0.00           O  
HETATM   15  C13 UNL     1       4.273  -0.874  -0.582  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.902  -0.804  -1.167  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.969  -0.254  -0.071  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.076  -1.273   1.048  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.607  -0.201  -0.697  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.044  -1.560  -0.783  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.548  -1.330  -0.983  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.154  -0.873   0.298  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.252  -2.095   1.214  1.00  0.00           C  
HETATM   24  H1  UNL     1      -6.346  -0.665  -1.712  1.00  0.00           H  
HETATM   25  H2  UNL     1      -5.662   0.973  -1.504  1.00  0.00           H  
HETATM   26  H3  UNL     1      -6.177   0.036  -0.088  1.00  0.00           H  
HETATM   27  H4  UNL     1      -4.130  -0.536   1.107  1.00  0.00           H  
HETATM   28  H5  UNL     1      -4.255   1.744   0.546  1.00  0.00           H  
HETATM   29  H6  UNL     1      -3.035   1.599  -0.737  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.702   1.081   2.270  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.739   2.316   1.303  1.00  0.00           H  
HETATM   32  H9  UNL     1      -0.807  -0.090   1.844  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.074   1.063  -0.959  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.314   2.957  -0.005  1.00  0.00           H  
HETATM   35  H12 UNL     1       0.356   2.003   1.428  1.00  0.00           H  
HETATM   36  H13 UNL     1       2.092   3.134  -0.028  1.00  0.00           H  
HETATM   37  H14 UNL     1       1.674   1.988  -1.342  1.00  0.00           H  
HETATM   38  H15 UNL     1       2.085   1.105   1.537  1.00  0.00           H  
HETATM   39  H16 UNL     1       3.996   2.447   0.186  1.00  0.00           H  
HETATM   40  H17 UNL     1       4.328   1.270   1.463  1.00  0.00           H  
HETATM   41  H18 UNL     1       5.782   0.556  -0.149  1.00  0.00           H  
HETATM   42  H19 UNL     1       5.184   0.415  -2.367  1.00  0.00           H  
HETATM   43  H20 UNL     1       4.341  -1.291   0.421  1.00  0.00           H  
HETATM   44  H21 UNL     1       4.993  -1.429  -1.222  1.00  0.00           H  
HETATM   45  H22 UNL     1       2.572  -1.792  -1.471  1.00  0.00           H  
HETATM   46  H23 UNL     1       2.925  -0.104  -2.033  1.00  0.00           H  
HETATM   47  H24 UNL     1       1.173  -1.413   1.628  1.00  0.00           H  
HETATM   48  H25 UNL     1       2.867  -0.931   1.781  1.00  0.00           H  
HETATM   49  H26 UNL     1       2.419  -2.262   0.700  1.00  0.00           H  
HETATM   50  H27 UNL     1       0.776   0.100  -1.778  1.00  0.00           H  
HETATM   51  H28 UNL     1       0.086  -2.189   0.090  1.00  0.00           H  
HETATM   52  H29 UNL     1       0.284  -2.122  -1.685  1.00  0.00           H  
HETATM   53  H30 UNL     1      -1.692  -0.666  -1.837  1.00  0.00           H  
HETATM   54  H31 UNL     1      -1.945  -2.368  -1.189  1.00  0.00           H  
HETATM   55  H32 UNL     1      -1.892  -1.821   2.216  1.00  0.00           H  
HETATM   56  H33 UNL     1      -1.665  -2.932   0.824  1.00  0.00           H  
HETATM   57  H34 UNL     1      -3.319  -2.449   1.264  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   17   38
CONECT   12   13   39   40
CONECT   13   14   15   41
CONECT   14   42
CONECT   15   16   43   44
CONECT   16   17   45   46
CONECT   17   18   19
CONECT   18   47   48   49
CONECT   19   20   50
CONECT   20   21   51   52
CONECT   21   22   53   54
CONECT   22   23
CONECT   23   55   56   57
END

HMDB0246257
     RDKit          3D
3beta-Hydroxypregnan-20-one
 57 60  0  0  0  0  0  0  0  0999 V2000
   -5.6780   -0.0520   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057   -0.6221   -0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224   -1.3382   -1.8666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092   -0.2803    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331    1.2338    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375    1.3482    1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    0.1982    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546    0.7624   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438    2.0769    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    2.1450   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    1.0507    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642    1.3499    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276    0.5865   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154    1.0772   -1.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727   -0.8743   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   -0.8042   -1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -0.2536   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762   -1.2725    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075   -0.2012   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436   -1.5604   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -1.3297   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -0.8729    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520   -2.0955    1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3463   -0.6654   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6624    0.9732   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1768    0.0362   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301   -0.5357    1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551    1.7443    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350    1.5987   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018    1.0814    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393    2.3160    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -0.0903    1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    1.0634   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139    2.9569   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564    2.0034    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916    3.1341   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737    1.9876   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851    1.1051    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963    2.4468    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284    1.2701    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7819    0.5557   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    0.4148   -2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413   -1.2908    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927   -1.4293   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718   -1.7923   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252   -0.1042   -2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725   -1.4131    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667   -0.9305    1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -2.2616    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7755    0.1000   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -2.1889    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839   -2.1216   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   -0.6659   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -2.3682   -1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925   -1.8205    2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651   -2.9321    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192   -2.4492    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 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
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3 alpha, 5 beta-Tetrahydroprogesterone	MeSH, HMDB
Epipregnanolone	MeSH, HMDB
Pregnan 3alpha ol 20 one	MeSH, HMDB
Pregnanolone, (3alpha, 5beta, 17-alpha)-isomer	MeSH, HMDB
Pregnanolone, (3beta)-isomer	MeSH, HMDB
Pregnanolone, (3beta, 5alpha, 17alpha)-isomer	MeSH, HMDB
alpha-Hydroxy-5 alpha-pregnan-20-one, 3	MeSH, HMDB
alpha-Hydroxy-5 beta-pregnan-20-one, 3	MeSH, HMDB
alpha-Pregnan-20-one, 3 alpha-hydroxy-5	MeSH, HMDB
beta-Ol-20-one, allopregnan-3	MeSH, HMDB
3 alpha, 5 beta Tetrahydroprogesterone	MeSH, HMDB
3 alpha-Hydroxy-5 alpha-pregnan-20-one	MeSH, HMDB
3 alpha-Hydroxy-5 beta-pregnan-20-one	MeSH, HMDB
Pregnanolone, (3alpha,5beta)-isomer	MeSH, HMDB
Pregnanolone, (3beta, 5beta, 17alpha)-isomer	MeSH, HMDB
Pregnanolone, (3beta, 5beta,14beta)-isomer	MeSH, HMDB
3 Hydroxypregnan 20 one	MeSH, HMDB
3 alpha Hydroxy 5 alpha pregnan 20 one	MeSH, HMDB
3-Hydroxypregnan-20-one	MeSH
3beta Hydroxy 5alpha pregnan 20 one	MeSH, HMDB
3beta-Hydroxy-5alpha-pregnan-20-one	MeSH, HMDB
Pregnanolone, (3beta, 5alpha, 8alpha, 17beta)-isomer	MeSH, HMDB
Pregnanolone, (5alpha)-isomer	MeSH, HMDB
3 alpha Hydroxy 5 beta pregnan 20 one	MeSH, HMDB
Allopregnan 3 beta ol 20 one	MeSH, HMDB
Allopregnan-3 beta-ol-20-one	MeSH, HMDB
Eltanolone	MeSH, HMDB
Pregnan-3alpha-ol-20-one	MeSH, HMDB
Pregnanolone	MeSH, HMDB
Pregnanolone, (3alpha)-isomer	MeSH, HMDB
Pregnanolone, (3alpha,5alpha)-isomer	MeSH, HMDB
Pregnanolone, (3beta, 5alpha)-isomer	MeSH, HMDB
Pregnanolone, (3beta, 5beta)-isomer	MeSH, HMDB
Sepranolone	MeSH, HMDB
beta-Pregnan-20-one, 3 alpha-hydroxy-5	MeSH, HMDB

Chemical Formula

C₂₁H₃₄O₂

Average Molecular Weight

318.501

Monoisotopic Molecular Weight

318.255880335

IUPAC Name

1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}ethan-1-one

Traditional Name

1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}ethanone

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H34O2/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/h14-19,23H,4-12H2,1-3H3

InChI Key

AURFZBICLPNKBZ-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
Oxosteroid
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a small molecule (CPD-5961 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	4.28	ALOGPS
logP	3.99	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	18.3	ChemAxon
pKa (Strongest Basic)	-1.4	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	92.91 m³·mol⁻¹	ChemAxon
Polarizability	38.47 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]-	207.713	30932474
DeepCCS	[M+Na]+	182.94	30932474
AllCCS	[M+H]+	183.4	32859911
AllCCS	[M+H-H2O]+	180.5	32859911
AllCCS	[M+NH4]+	186.0	32859911
AllCCS	[M+Na]+	186.8	32859911
AllCCS	[M-H]-	187.2	32859911
AllCCS	[M+Na-2H]-	187.7	32859911
AllCCS	[M+HCOO]-	188.5	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxypregnan-20-one,1TMS,isomer #1	CC(=O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	2815.5	Semi standard non polar	33892256
3-Hydroxypregnan-20-one,1TMS,isomer #1	CC(=O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	2663.5	Standard non polar	33892256
3-Hydroxypregnan-20-one,1TMS,isomer #1	CC(=O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3042.8	Standard polar	33892256
3-Hydroxypregnan-20-one,1TMS,isomer #2	CC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	2760.7	Semi standard non polar	33892256
3-Hydroxypregnan-20-one,1TMS,isomer #2	CC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	2657.1	Standard non polar	33892256
3-Hydroxypregnan-20-one,1TMS,isomer #2	CC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	3090.5	Standard polar	33892256
3-Hydroxypregnan-20-one,1TMS,isomer #3	C=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	2763.7	Semi standard non polar	33892256
3-Hydroxypregnan-20-one,1TMS,isomer #3	C=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	2653.8	Standard non polar	33892256
3-Hydroxypregnan-20-one,1TMS,isomer #3	C=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	3170.6	Standard polar	33892256
3-Hydroxypregnan-20-one,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	2776.5	Semi standard non polar	33892256
3-Hydroxypregnan-20-one,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	2740.2	Standard non polar	33892256
3-Hydroxypregnan-20-one,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3099.2	Standard polar	33892256
3-Hydroxypregnan-20-one,2TMS,isomer #2	C=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	2730.9	Semi standard non polar	33892256
3-Hydroxypregnan-20-one,2TMS,isomer #2	C=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	2718.9	Standard non polar	33892256
3-Hydroxypregnan-20-one,2TMS,isomer #2	C=C(O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3170.8	Standard polar	33892256
3-Hydroxypregnan-20-one,1TBDMS,isomer #1	CC(=O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3037.3	Semi standard non polar	33892256
3-Hydroxypregnan-20-one,1TBDMS,isomer #1	CC(=O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	2950.2	Standard non polar	33892256
3-Hydroxypregnan-20-one,1TBDMS,isomer #1	CC(=O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3199.7	Standard polar	33892256
3-Hydroxypregnan-20-one,1TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	3017.3	Semi standard non polar	33892256
3-Hydroxypregnan-20-one,1TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	2922.3	Standard non polar	33892256
3-Hydroxypregnan-20-one,1TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	3256.8	Standard polar	33892256
3-Hydroxypregnan-20-one,1TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	3022.3	Semi standard non polar	33892256
3-Hydroxypregnan-20-one,1TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	2916.2	Standard non polar	33892256
3-Hydroxypregnan-20-one,1TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	3323.5	Standard polar	33892256
3-Hydroxypregnan-20-one,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3261.7	Semi standard non polar	33892256
3-Hydroxypregnan-20-one,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3258.4	Standard non polar	33892256
3-Hydroxypregnan-20-one,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3344.1	Standard polar	33892256
3-Hydroxypregnan-20-one,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3235.1	Semi standard non polar	33892256
3-Hydroxypregnan-20-one,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3236.0	Standard non polar	33892256
3-Hydroxypregnan-20-one,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3392.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}ethan-1-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0m0g-0292000000-47240ed280e9ee2d7e77	2018-04-09	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}ethan-1-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}ethan-1-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypregnan-20-one 10V, Positive-QTOF	splash10-0uxr-0019000000-82b5328b4643c0421b0d	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypregnan-20-one 20V, Positive-QTOF	splash10-0uxr-1496000000-6fd25d5861771fb104b7	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypregnan-20-one 40V, Positive-QTOF	splash10-002o-2490000000-ba6e2bc4d584ea3d3a4b	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypregnan-20-one 10V, Negative-QTOF	splash10-014i-0029000000-826f869c8c8e3739b52e	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypregnan-20-one 20V, Negative-QTOF	splash10-014i-0059000000-699658e7c96cdaee62e8	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypregnan-20-one 40V, Negative-QTOF	splash10-0zmr-1092000000-19955e9b1f2b26db2425	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypregnan-20-one 10V, Positive-QTOF	splash10-0gb9-0029000000-47fe23f7ec61a49ff3b4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypregnan-20-one 20V, Positive-QTOF	splash10-0lgi-1977000000-ca09c035d2c8e0334fee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypregnan-20-one 40V, Positive-QTOF	splash10-0a4l-4900000000-c6027dbdc77ecca6ec27	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypregnan-20-one 10V, Negative-QTOF	splash10-014i-0009000000-bbaa566ea695ae62f84e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypregnan-20-one 20V, Negative-QTOF	splash10-014i-0039000000-f2a2e238922710f55dea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypregnan-20-one 40V, Negative-QTOF	splash10-00kr-0094000000-5f67c11ca7f10d1692ff	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

230963

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

262961

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-Hydroxypregnan-20-one (HMDB0245902)

MOL for HMDB0245902 (3-Hydroxypregnan-20-one)

3D MOL for HMDB0245902 (3-Hydroxypregnan-20-one)

3D SDF for HMDB0245902 (3-Hydroxypregnan-20-one)

3D-SDF for HMDB0245902 (3-Hydroxypregnan-20-one)

PDB for HMDB0245902 (3-Hydroxypregnan-20-one)

3D PDB for HMDB0245902 (3-Hydroxypregnan-20-one)

SMILES for HMDB0245902 (3-Hydroxypregnan-20-one)

INCHI for HMDB0245902 (3-Hydroxypregnan-20-one)

Structure for HMDB0245902 (3-Hydroxypregnan-20-one)

3D Structure for HMDB0245902 (3-Hydroxypregnan-20-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra