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Showing metabocard for 5alpha-Pregnane (HMDB0247017)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:02:08 UTC
Update Date2021-09-26 22:56:27 UTC
HMDB IDHMDB0247017
Secondary Accession NumbersNone
Metabolite Identification
Common Name5alpha-Pregnane
Description5b-Pregnanediol, also known as a C21-steroid, belongs to the class of organic compounds known as pregnane steroids. These are steroids with a structure based on the 21-carbon pregnane skeleton. Based on a literature review very few articles have been published on 5b-Pregnanediol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5alpha-pregnane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5alpha-Pregnane 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247017 (5alpha-Pregnane)


  Mrv0541 02231220312D          

 21 24  0  0  0  0            999 V2000
   10.6982   -5.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379   -7.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8743   -6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4892   -9.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1961   -9.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1503   -7.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6774   -8.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239   -8.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4449   -7.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -7.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1518   -6.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604   -9.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8944   -5.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7674   -9.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3387   -9.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1814   -8.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6536   -6.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8883   -7.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4596   -7.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7526   -8.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8736   -6.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6  7  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
Download

3D MOL for HMDB0247017 (5alpha-Pregnane)

HMDB0247017
     RDKit          3D
5alpha-Pregnane
 57 60  0  0  0  0  0  0  0  0999 V2000
    5.6244    1.0953    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    0.3942    1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719    0.6602    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    0.1638   -1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    0.1911   -1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600   -0.5541   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -0.4350   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223   -1.7265   -1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765   -1.8325   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7921   -0.4325   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762   -0.4517   -1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959   -0.3880    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466   -0.6399    1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807    0.2894    1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405    0.3868    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    1.8515   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052    0.0482    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559    1.3210    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    0.7884    1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006   -0.0972    0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788   -1.2918    1.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    1.1594    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163    0.5850   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2925    2.1194    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5946   -0.6622    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417    0.8995    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030    1.7319    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882    0.8672   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944   -0.8795   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074    1.2487   -1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527   -0.3470   -2.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -1.6368   -0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126    0.3300   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873   -2.5581   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165   -1.8564   -2.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062   -2.3551   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170   -2.3934   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235    0.0538   -1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735   -1.3913   -1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6582    0.3857   -1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8351   -1.1427    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4904    0.6015    0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732   -0.3775    2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8783   -1.7076    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650    1.2934    1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075   -0.0368    2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    2.5472    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    2.0466   -1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295    1.9808   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   -0.7332    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654    1.8915   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984    1.8709    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    0.2599    2.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221    1.6712    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844   -0.9735    2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -1.9736    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381   -1.8597    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20  3  1  0
 20  6  1  0
 17  7  1  0
 15 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
M  END
Download

3D SDF for HMDB0247017 (5alpha-Pregnane)


  Mrv0541 02231220312D          

 21 24  0  0  0  0            999 V2000
   10.6982   -5.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379   -7.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8743   -6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4892   -9.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1961   -9.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1503   -7.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6774   -8.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239   -8.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4449   -7.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -7.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1518   -6.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604   -9.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8944   -5.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7674   -9.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3387   -9.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1814   -8.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6536   -6.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8883   -7.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4596   -7.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7526   -8.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8736   -6.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6  7  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247017

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1CCC2C3CCC4CCCCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3

> <INCHI_KEY>
JWMFYGXQPXQEEM-UHFFFAOYSA-N

> <FORMULA>
C21H36

> <MOLECULAR_WEIGHT>
288.5105

> <EXACT_MASS>
288.281701152

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.6107065646284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-ethyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane

> <ALOGPS_LOGP>
6.69

> <JCHEM_LOGP>
6.552874186333335

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
90.59579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pregnane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0247017 (5alpha-Pregnane)

HMDB0247017
     RDKit          3D
5alpha-Pregnane
 57 60  0  0  0  0  0  0  0  0999 V2000
    5.6244    1.0953    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    0.3942    1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719    0.6602    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    0.1638   -1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    0.1911   -1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600   -0.5541   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -0.4350   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223   -1.7265   -1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765   -1.8325   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7921   -0.4325   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762   -0.4517   -1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959   -0.3880    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466   -0.6399    1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807    0.2894    1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405    0.3868    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    1.8515   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052    0.0482    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559    1.3210    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    0.7884    1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006   -0.0972    0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788   -1.2918    1.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    1.1594    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163    0.5850   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2925    2.1194    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5946   -0.6622    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417    0.8995    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030    1.7319    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882    0.8672   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944   -0.8795   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074    1.2487   -1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527   -0.3470   -2.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -1.6368   -0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126    0.3300   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873   -2.5581   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165   -1.8564   -2.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062   -2.3551   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170   -2.3934   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235    0.0538   -1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735   -1.3913   -1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6582    0.3857   -1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8351   -1.1427    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4904    0.6015    0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732   -0.3775    2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8783   -1.7076    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650    1.2934    1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075   -0.0368    2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    2.5472    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    2.0466   -1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295    1.9808   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   -0.7332    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654    1.8915   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984    1.8709    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    0.2599    2.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221    1.6712    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844   -0.9735    2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -1.9736    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381   -1.8597    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20  3  1  0
 20  6  1  0
 17  7  1  0
 15 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
M  END
Download

PDB for HMDB0247017 (5alpha-Pregnane)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      19.970 -10.701   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.577 -13.865   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.565 -11.688   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.980 -17.690   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.299 -16.896   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.947 -13.751   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.064 -15.012   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.938 -15.452   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.897 -13.071   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.258 -14.658   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.217 -12.277   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.313 -17.738   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.470 -11.048   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.632 -16.944   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.966 -16.992   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.272 -15.357   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.020 -12.521   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.591 -14.563   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.925 -14.611   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.605 -15.404   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.564 -13.023   0.000  0.00  0.00           C+0
CONECT    1   13                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4    5   14                                                       
CONECT    5    4   16                                                       
CONECT    6   17    7                                                       
CONECT    7    6   18                                                       
CONECT    8   15   10                                                       
CONECT    9   19   11                                                       
CONECT   10    8   20                                                       
CONECT   11    9   21                                                       
CONECT   12   14   15                                                       
CONECT   13    1   17                                                       
CONECT   14    4   12   20                                                  
CONECT   15    8   12                                                       
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                                             
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END
Download

3D PDB for HMDB0247017 (5alpha-Pregnane)

COMPND    HMDB0247017
HETATM    1  C1  UNL     1       5.624   1.095   0.513  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.397   0.394   1.054  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.272   0.660   0.091  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.527   0.164  -1.293  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.107   0.191  -1.877  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.360  -0.554  -0.759  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.095  -0.435  -0.900  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.722  -1.726  -1.430  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.177  -1.833  -1.076  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.792  -0.432  -1.023  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.276  -0.452  -1.114  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.996  -0.388   0.181  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.147  -0.640   1.380  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.981   0.289   1.381  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.240   0.387   0.100  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.283   1.851  -0.360  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.805   0.048   0.334  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.056   1.321   0.756  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.221   0.788   1.375  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.001  -0.097   0.476  1.00  0.00           C  
HETATM   21  C21 UNL     1       2.479  -1.292   1.314  1.00  0.00           C  
HETATM   22  H1  UNL     1       6.432   1.159   1.247  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.916   0.585  -0.426  1.00  0.00           H  
HETATM   24  H3  UNL     1       5.293   2.119   0.215  1.00  0.00           H  
HETATM   25  H4  UNL     1       4.595  -0.662   1.219  1.00  0.00           H  
HETATM   26  H5  UNL     1       4.142   0.900   2.010  1.00  0.00           H  
HETATM   27  H6  UNL     1       3.003   1.732   0.040  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.188   0.867  -1.829  1.00  0.00           H  
HETATM   29  H8  UNL     1       3.894  -0.879  -1.287  1.00  0.00           H  
HETATM   30  H9  UNL     1       1.807   1.249  -1.923  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.053  -0.347  -2.825  1.00  0.00           H  
HETATM   32  H11 UNL     1       1.642  -1.637  -0.928  1.00  0.00           H  
HETATM   33  H12 UNL     1      -0.313   0.330  -1.703  1.00  0.00           H  
HETATM   34  H13 UNL     1      -0.187  -2.558  -0.905  1.00  0.00           H  
HETATM   35  H14 UNL     1      -0.517  -1.856  -2.509  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.706  -2.355  -1.911  1.00  0.00           H  
HETATM   37  H16 UNL     1      -2.317  -2.393  -0.157  1.00  0.00           H  
HETATM   38  H17 UNL     1      -2.423   0.054  -1.977  1.00  0.00           H  
HETATM   39  H18 UNL     1      -4.573  -1.391  -1.657  1.00  0.00           H  
HETATM   40  H19 UNL     1      -4.658   0.386  -1.767  1.00  0.00           H  
HETATM   41  H20 UNL     1      -5.835  -1.143   0.195  1.00  0.00           H  
HETATM   42  H21 UNL     1      -5.490   0.601   0.317  1.00  0.00           H  
HETATM   43  H22 UNL     1      -4.773  -0.378   2.284  1.00  0.00           H  
HETATM   44  H23 UNL     1      -3.878  -1.708   1.531  1.00  0.00           H  
HETATM   45  H24 UNL     1      -3.365   1.293   1.730  1.00  0.00           H  
HETATM   46  H25 UNL     1      -2.307  -0.037   2.229  1.00  0.00           H  
HETATM   47  H26 UNL     1      -2.212   2.547   0.490  1.00  0.00           H  
HETATM   48  H27 UNL     1      -1.600   2.047  -1.186  1.00  0.00           H  
HETATM   49  H28 UNL     1      -3.330   1.981  -0.765  1.00  0.00           H  
HETATM   50  H29 UNL     1      -0.729  -0.733   1.113  1.00  0.00           H  
HETATM   51  H30 UNL     1       0.165   1.892  -0.148  1.00  0.00           H  
HETATM   52  H31 UNL     1      -0.598   1.871   1.539  1.00  0.00           H  
HETATM   53  H32 UNL     1       0.911   0.260   2.305  1.00  0.00           H  
HETATM   54  H33 UNL     1       1.822   1.671   1.743  1.00  0.00           H  
HETATM   55  H34 UNL     1       2.884  -0.973   2.284  1.00  0.00           H  
HETATM   56  H35 UNL     1       3.109  -1.974   0.740  1.00  0.00           H  
HETATM   57  H36 UNL     1       1.538  -1.860   1.551  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   20   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   20   32
CONECT    7    8   17   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   15   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   17
CONECT   16   47   48   49
CONECT   17   18   50
CONECT   18   19   51   52
CONECT   19   20   53   54
CONECT   20   21
CONECT   21   55   56   57
END
Download

SMILES for HMDB0247017 (5alpha-Pregnane)

CCC1CCC2C3CCC4CCCCC4(C)C3CCC12C
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INCHI for HMDB0247017 (5alpha-Pregnane)

InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
a C21-SteroidChEBI
5beta-PregnanediolHMDB
Chemical FormulaC21H36
Average Molecular Weight288.5105
Monoisotopic Molecular Weight288.281701152
IUPAC Name14-ethyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane
Traditional Namepregnane
CAS Registry NumberNot Available
SMILES
CCC1CCC2C3CCC4CCCCC4(C)C3CCC12C
InChI Identifier
InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3
InChI KeyJWMFYGXQPXQEEM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pregnane steroids. These are steroids with a structure based on the 21-carbon pregnane skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassPregnane steroids
Direct ParentPregnane steroids
Alternative Parents
Substituents
  • Pregnane-skeleton
  • Polycyclic hydrocarbon
  • Saturated hydrocarbon
  • Hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP6.69ALOGPS
logP6.55ChemAxon
logS-7.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity90.6 m³·mol⁻¹ChemAxon
Polarizability37.61 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-208.7930932474
DeepCCS[M+Na]+184.25630932474
AllCCS[M+H]+177.932859911
AllCCS[M+H-H2O]+174.832859911
AllCCS[M+NH4]+180.732859911
AllCCS[M+Na]+181.532859911
AllCCS[M-H]-183.832859911
AllCCS[M+Na-2H]-184.332859911
AllCCS[M+HCOO]-185.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5b-Pregnanediol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ab9-0490000000-bfa22032ed10f7272c352017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5b-Pregnanediol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5b-Pregnanediol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5alpha-Pregnane 10V, Positive-QTOFsplash10-000i-0090000000-6a7fe6fe66ef2aa8f9672017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5alpha-Pregnane 20V, Positive-QTOFsplash10-000j-0690000000-9a9339453bd0000d1b852017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5alpha-Pregnane 40V, Positive-QTOFsplash10-074j-1970000000-ecca1b7901be6fc3034f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5alpha-Pregnane 10V, Negative-QTOFsplash10-000i-0090000000-3f18605447d91b6b19782017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5alpha-Pregnane 20V, Negative-QTOFsplash10-000i-0090000000-cb628103448b1d0014d32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5alpha-Pregnane 40V, Negative-QTOFsplash10-05fr-0190000000-3dc31595066351ca27422017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5alpha-Pregnane 10V, Positive-QTOFsplash10-000i-0090000000-e9c4bddaa949d16ac7782021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5alpha-Pregnane 20V, Positive-QTOFsplash10-000i-2980000000-fea0430b1f99befe48832021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5alpha-Pregnane 40V, Positive-QTOFsplash10-052e-9800000000-b56fcaa9b36504cf41c42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5alpha-Pregnane 10V, Negative-QTOFsplash10-000i-0090000000-132b552b51d5cf36013f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5alpha-Pregnane 20V, Negative-QTOFsplash10-000i-0090000000-5a9ec8942fd95e1f70332021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5alpha-Pregnane 40V, Negative-QTOFsplash10-000i-0090000000-6bf578626ee50f19c1c12021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023790
KNApSAcK IDNot Available
Chemspider ID12029
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID61313
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]