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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:53:07 UTC

Update Date

2021-09-26 22:56:12 UTC

HMDB ID

HMDB0246874

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5beta-Pregnane-3alpha,20alpha-diol

Description

14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol 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 14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5beta-pregnane-3alpha,20alpha-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5beta-Pregnane-3alpha,20alpha-diol 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

HMDB0256757
     RDKit          3D
Pregnanediol V
 59 62  0  0  0  0  0  0  0  0999 V2000
   -4.2054    1.6023    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059    0.8700   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143    0.7440   -0.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805   -0.5002   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232   -0.9426   -1.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248   -0.4639   -2.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -1.1110   -0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527   -0.7683   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581   -1.9584   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522   -1.6272   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575   -0.5477    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772   -0.3893    0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574    0.6436    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0095    0.1397   -0.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490    1.1300   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115    1.6462   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478    0.7407    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195    1.4629    1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935    0.5658   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224    1.1578    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689    0.0870    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -0.8168    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045   -2.1590    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430    2.2509    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    2.3707    1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149    0.9331    1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009    1.5237   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7971    0.1545   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3128   -1.1489    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513   -2.0417   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -0.4664   -2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202   -0.9320   -3.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976    0.6197   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   -2.2142   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074   -0.8345   -1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308   -2.1502    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182   -2.8272   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868   -1.3365   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -2.4914   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534   -0.9338    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290   -0.2306    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824   -1.3864    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338    1.5264    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.9317   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932    0.4050   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444    2.0144   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    1.7932   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097    2.6730   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290    2.5291    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961    1.4022    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531    0.9119    2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.2478   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    1.8302   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541    1.8029    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375   -0.5139    1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    0.5868    1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479   -2.2549    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650   -3.0076    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2929   -2.2429    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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
  2 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
M  END


  Mrv1533004171517342D          

 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  1  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  1  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>
HMDB0246874

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O2/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/h13-19,22-23H,4-12H2,1-3H3

> <INCHI_KEY>
YWYQTGBBEZQBGO-UHFFFAOYSA-N

> <FORMULA>
C21H36O2

> <MOLECULAR_WEIGHT>
320.517

> <EXACT_MASS>
320.271530399

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
39.31872063438386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
3.779437132333335

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.003403432454316

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296396321121705

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8743411554850261

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
93.93479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5b-pregnanediol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256757
     RDKit          3D
Pregnanediol V
 59 62  0  0  0  0  0  0  0  0999 V2000
   -4.2054    1.6023    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059    0.8700   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143    0.7440   -0.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805   -0.5002   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232   -0.9426   -1.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248   -0.4639   -2.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -1.1110   -0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527   -0.7683   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581   -1.9584   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522   -1.6272   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575   -0.5477    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772   -0.3893    0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574    0.6436    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0095    0.1397   -0.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490    1.1300   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115    1.6462   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478    0.7407    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195    1.4629    1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935    0.5658   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224    1.1578    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689    0.0870    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -0.8168    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045   -2.1590    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430    2.2509    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    2.3707    1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149    0.9331    1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009    1.5237   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7971    0.1545   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3128   -1.1489    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513   -2.0417   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -0.4664   -2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202   -0.9320   -3.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976    0.6197   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   -2.2142   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074   -0.8345   -1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308   -2.1502    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182   -2.8272   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868   -1.3365   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -2.4914   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534   -0.9338    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290   -0.2306    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824   -1.3864    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338    1.5264    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.9317   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932    0.4050   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444    2.0144   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    1.7932   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097    2.6730   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290    2.5291    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961    1.4022    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531    0.9119    2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.2478   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    1.8302   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541    1.8029    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375   -0.5139    1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    0.5868    1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479   -2.2549    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650   -3.0076    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2929   -2.2429    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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
  2 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-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    HMDB0246900
HETATM    1  C1  UNL     1       5.549  -0.003   1.065  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.549  -0.329  -0.026  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.164  -0.016  -1.229  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.310   0.462   0.237  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.771   0.067   1.596  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.137  -1.263   1.289  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.394  -0.960  -0.022  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.023  -0.790   0.274  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.881  -1.760  -0.552  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.211  -1.862   0.104  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.653  -0.591   0.792  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.129  -0.576   0.896  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.860   0.051  -0.231  1.00  0.00           C  
HETATM   14  O2  UNL     1      -5.192  -0.925  -1.195  1.00  0.00           O  
HETATM   15  C13 UNL     1      -4.195   1.204  -0.879  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.733   0.853  -1.185  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.068   0.643   0.144  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.522   1.814   1.030  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.588   0.589   0.100  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.040   1.234  -1.181  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.420   1.395  -0.922  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.151   0.114  -0.665  1.00  0.00           C  
HETATM   23  C21 UNL     1       2.644  -0.336  -2.049  1.00  0.00           C  
HETATM   24  H1  UNL     1       6.559  -0.209   0.654  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.477   1.064   1.394  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.444  -0.662   1.951  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.379  -1.425   0.025  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.370   0.946  -1.210  1.00  0.00           H  
HETATM   29  H6  UNL     1       3.549   1.527   0.266  1.00  0.00           H  
HETATM   30  H7  UNL     1       1.953   0.745   1.922  1.00  0.00           H  
HETATM   31  H8  UNL     1       3.535  -0.086   2.355  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.407  -1.476   2.100  1.00  0.00           H  
HETATM   33  H10 UNL     1       2.846  -2.082   1.198  1.00  0.00           H  
HETATM   34  H11 UNL     1       1.525  -1.916  -0.614  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.270  -1.076   1.340  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.341  -2.749  -0.459  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.884  -1.517  -1.610  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.948  -2.221  -0.647  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.157  -2.683   0.875  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.232  -0.629   1.822  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.475  -1.650   0.965  1.00  0.00           H  
HETATM   42  H19 UNL     1      -4.481  -0.128   1.871  1.00  0.00           H  
HETATM   43  H20 UNL     1      -5.856   0.408   0.163  1.00  0.00           H  
HETATM   44  H21 UNL     1      -6.011  -1.396  -0.903  1.00  0.00           H  
HETATM   45  H22 UNL     1      -4.292   2.166  -0.377  1.00  0.00           H  
HETATM   46  H23 UNL     1      -4.664   1.337  -1.898  1.00  0.00           H  
HETATM   47  H24 UNL     1      -2.338   1.677  -1.774  1.00  0.00           H  
HETATM   48  H25 UNL     1      -2.775  -0.053  -1.815  1.00  0.00           H  
HETATM   49  H26 UNL     1      -2.463   2.757   0.450  1.00  0.00           H  
HETATM   50  H27 UNL     1      -1.816   1.873   1.868  1.00  0.00           H  
HETATM   51  H28 UNL     1      -3.525   1.620   1.433  1.00  0.00           H  
HETATM   52  H29 UNL     1      -0.181   1.209   0.927  1.00  0.00           H  
HETATM   53  H30 UNL     1      -0.290   0.662  -2.073  1.00  0.00           H  
HETATM   54  H31 UNL     1      -0.479   2.275  -1.188  1.00  0.00           H  
HETATM   55  H32 UNL     1       1.870   1.944  -1.800  1.00  0.00           H  
HETATM   56  H33 UNL     1       1.539   2.101  -0.066  1.00  0.00           H  
HETATM   57  H34 UNL     1       1.706  -0.667  -2.581  1.00  0.00           H  
HETATM   58  H35 UNL     1       3.291  -1.208  -1.992  1.00  0.00           H  
HETATM   59  H36 UNL     1       3.035   0.505  -2.630  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4   27
CONECT    3   28
CONECT    4    5   22   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   22   34
CONECT    8    9   19   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   17   40
CONECT   12   13   41   42
CONECT   13   14   15   43
CONECT   14   44
CONECT   15   16   45   46
CONECT   16   17   47   48
CONECT   17   18   19
CONECT   18   49   50   51
CONECT   19   20   52
CONECT   20   21   53   54
CONECT   21   22   55   56
CONECT   22   23
CONECT   23   57   58   59
END

HMDB0256757
     RDKit          3D
Pregnanediol V
 59 62  0  0  0  0  0  0  0  0999 V2000
   -4.2054    1.6023    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059    0.8700   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143    0.7440   -0.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805   -0.5002   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232   -0.9426   -1.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248   -0.4639   -2.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -1.1110   -0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527   -0.7683   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581   -1.9584   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522   -1.6272   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575   -0.5477    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772   -0.3893    0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574    0.6436    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0095    0.1397   -0.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490    1.1300   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115    1.6462   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478    0.7407    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195    1.4629    1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935    0.5658   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224    1.1578    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689    0.0870    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -0.8168    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045   -2.1590    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430    2.2509    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    2.3707    1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149    0.9331    1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009    1.5237   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7971    0.1545   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3128   -1.1489    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513   -2.0417   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -0.4664   -2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202   -0.9320   -3.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976    0.6197   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   -2.2142   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074   -0.8345   -1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308   -2.1502    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182   -2.8272   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868   -1.3365   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -2.4914   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534   -0.9338    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290   -0.2306    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824   -1.3864    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338    1.5264    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.9317   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932    0.4050   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444    2.0144   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    1.7932   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097    2.6730   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290    2.5291    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961    1.4022    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531    0.9119    2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.2478   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    1.8302   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541    1.8029    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375   -0.5139    1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    0.5868    1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479   -2.2549    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650   -3.0076    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2929   -2.2429    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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
  2 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pregnanediol	MeSH
Allopregnane-3b,20b-diol	Generator
Allopregnane-3β,20β-diol	Generator

Chemical Formula

C₂₁H₃₆O₂

Average Molecular Weight

320.517

Monoisotopic Molecular Weight

320.271530399

IUPAC Name

14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

Traditional Name

5b-pregnanediol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H36O2/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/h13-19,22-23H,4-12H2,1-3H3

InChI Key

YWYQTGBBEZQBGO-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-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a steroid (PREGNANEDIOL )

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	4.35	ALOGPS
logP	3.78	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	18.3	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	93.93 m³·mol⁻¹	ChemAxon
Polarizability	39.32 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	208.555	30932474
DeepCCS	[M+Na]+	183.782	30932474
AllCCS	[M+H]+	185.4	32859911
AllCCS	[M+H-H2O]+	182.6	32859911
AllCCS	[M+NH4]+	188.0	32859911
AllCCS	[M+Na]+	188.7	32859911
AllCCS	[M-H]-	187.1	32859911
AllCCS	[M+Na-2H]-	187.7	32859911
AllCCS	[M+HCOO]-	188.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	15.9005 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.32 minutes	32390414

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5beta-Pregnane-3alpha,20alpha-diol	CC(O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	2594.1	Standard non polar	33892256
5beta-Pregnane-3alpha,20alpha-diol	CC(O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	2741.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5beta-Pregnane-3alpha,20alpha-diol,2TMS,isomer #1	CC(O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	2780.3	Semi standard non polar	33892256
5beta-Pregnane-3alpha,20alpha-diol,2TMS,isomer #1	CC(O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	2751.5	Standard non polar	33892256
5beta-Pregnane-3alpha,20alpha-diol,2TMS,isomer #1	CC(O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3060.1	Standard polar	33892256
5beta-Pregnane-3alpha,20alpha-diol,1TBDMS,isomer #2	CC(O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3056.6	Semi standard non polar	33892256
5beta-Pregnane-3alpha,20alpha-diol,1TBDMS,isomer #2	CC(O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	2935.1	Standard non polar	33892256
5beta-Pregnane-3alpha,20alpha-diol,1TBDMS,isomer #2	CC(O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3231.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Pregnane-3alpha,20alpha-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0nmm-0292000000-03092e985cee05e7d329	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Pregnane-3alpha,20alpha-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Pregnane-3alpha,20alpha-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Pregnane-3alpha,20alpha-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Pregnane-3alpha,20alpha-diol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Pregnane-3alpha,20alpha-diol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Pregnane-3alpha,20alpha-diol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Pregnane-3alpha,20alpha-diol GC-MS (TBDMS_2_1) - 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 - 5beta-Pregnane-3alpha,20alpha-diol 10V, Positive-QTOF	splash10-0udi-0029000000-d598eb848d196009780e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Pregnane-3alpha,20alpha-diol 20V, Positive-QTOF	splash10-0fe0-0696000000-6a97aaa4a61539dfdfb9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Pregnane-3alpha,20alpha-diol 40V, Positive-QTOF	splash10-052b-3910000000-cb026878fc6aa4831587	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Pregnane-3alpha,20alpha-diol 10V, Negative-QTOF	splash10-014i-0009000000-a90d3a3bae4a1d75273f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Pregnane-3alpha,20alpha-diol 20V, Negative-QTOF	splash10-0gb9-0009000000-b88ab720d51b04d8d75c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Pregnane-3alpha,20alpha-diol 40V, Negative-QTOF	splash10-014i-0029000000-7d40cff9f10f2bcf8a2a	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

4732

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4901

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 5beta-Pregnane-3alpha,20alpha-diol (HMDB0246874)

MOL for HMDB0246874 (5beta-Pregnane-3alpha,20alpha-diol)

3D MOL for HMDB0246874 (5beta-Pregnane-3alpha,20alpha-diol)

3D SDF for HMDB0246874 (5beta-Pregnane-3alpha,20alpha-diol)

3D-SDF for HMDB0246874 (5beta-Pregnane-3alpha,20alpha-diol)

PDB for HMDB0246874 (5beta-Pregnane-3alpha,20alpha-diol)

3D PDB for HMDB0246874 (5beta-Pregnane-3alpha,20alpha-diol)

SMILES for HMDB0246874 (5beta-Pregnane-3alpha,20alpha-diol)

INCHI for HMDB0246874 (5beta-Pregnane-3alpha,20alpha-diol)

Structure for HMDB0246874 (5beta-Pregnane-3alpha,20alpha-diol)

3D Structure for HMDB0246874 (5beta-Pregnane-3alpha,20alpha-diol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra