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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:38 UTC

Update Date

2022-03-07 02:49:13 UTC

HMDB ID

HMDB0002156

Secondary Accession Numbers

HMDB02156

Metabolite Identification

Common Name

3a,20b-Pregnanediol

Description

3a,20b-Pregnanediol 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 a significant number of articles have been published on 3a,20b-Pregnanediol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

11-cis-Retinaldehyde.mol
  Mrv0541 02231219232D          

 26 29  0  0  0  0            999 V2000
   -2.3522   -1.6365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3522   -0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -1.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -1.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -0.8115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2201   -0.3990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0048   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    0.6810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2597    1.4656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6763    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.4260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2201    1.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -0.3990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9233   -0.8115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9233    0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667   -2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    1.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -1.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    0.0135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -1.2240    0.0000 H   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
  1  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
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  1  0  0  0
  1 22  1  6  0  0  0
 13 23  1  6  0  0  0
 19 24  1  6  0  0  0
  8 25  1  1  0  0  0
  9 26  1  6  0  0  0
M  END

HMDB0002156
     RDKit          3D
3a,20b-Pregnanediol
 59 62  0  0  0  0  0  0  0  0999 V2000
    5.2239    1.8906   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564    1.4946    0.5984 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4983    0.9341    1.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.6805   -0.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5501   -0.6279   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3485   -1.5758   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -0.6675   -0.3262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0522   -1.2489    0.0716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6137   -2.1605   -0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353   -1.7542   -1.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7850   -0.8606   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0845    0.3760   -1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501    1.1525   -1.3160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0091    2.5235   -1.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5390    0.7665    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    0.6871    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3608   -0.4429    0.4399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5872   -1.6450    1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418   -0.0320    0.3637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3735    0.6314    1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9347    1.3120    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868    0.2201    0.7192 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3276   -0.5440    1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    1.2663    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0040    1.8576   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5546    2.9536   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469    2.4588    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279    1.5854    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109    1.2344   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599   -0.5037   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3033   -1.0973    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111   -1.9319   -1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879   -2.4473   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590    0.0076   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665   -1.7505    1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731   -3.1625   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975   -2.3519   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -1.2994   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -2.6875   -1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7999   -1.3395   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    0.9757   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721   -0.0436   -2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1920    0.9853   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1999    2.9390   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1362   -0.1559    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193    1.5997    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414    0.5103    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765    1.6732    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407   -1.8305    2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -2.5814    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473   -1.4947    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153    0.6546   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -0.1339    2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    1.3901    2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    1.7830    2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    2.0239    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879    0.1577    2.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840   -1.0600    1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143   -1.2937    2.2936 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  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 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  1
  3 28  1  0
  4 29  1  6
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  6
  8 35  1  1
  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  6
 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  6
 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

11-cis-Retinaldehyde.mol
  Mrv0541 02231219232D          

 26 29  0  0  0  0            999 V2000
   -2.3522   -1.6365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3522   -0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -1.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -1.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -0.8115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2201   -0.3990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0048   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    0.6810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2597    1.4656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6763    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.4260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2201    1.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -0.3990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9233   -0.8115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9233    0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667   -2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    1.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -1.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    0.0135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -1.2240    0.0000 H   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
  1  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
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  1  0  0  0
  1 22  1  6  0  0  0
 13 23  1  6  0  0  0
 19 24  1  6  0  0  0
  8 25  1  1  0  0  0
  9 26  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0002156

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2C[C@H](O)CC[C@]12C

> <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/t13-,14?,15+,16-,17+,18-,19-,20-,21+/m0/s1

> <INCHI_KEY>
YWYQTGBBEZQBGO-TUSLFBNQSA-N

> <FORMULA>
C21H36O2

> <MOLECULAR_WEIGHT>
320.5093

> <EXACT_MASS>
320.271530396

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.29618158377372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5R,10R,11S,14S,15S)-14-[(1S)-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>
3a,20b-pregnanediol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002156
     RDKit          3D
3a,20b-Pregnanediol
 59 62  0  0  0  0  0  0  0  0999 V2000
    5.2239    1.8906   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564    1.4946    0.5984 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4983    0.9341    1.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.6805   -0.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5501   -0.6279   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3485   -1.5758   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -0.6675   -0.3262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0522   -1.2489    0.0716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6137   -2.1605   -0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353   -1.7542   -1.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7850   -0.8606   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0845    0.3760   -1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501    1.1525   -1.3160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0091    2.5235   -1.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5390    0.7665    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    0.6871    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3608   -0.4429    0.4399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5872   -1.6450    1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418   -0.0320    0.3637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3735    0.6314    1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9347    1.3120    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868    0.2201    0.7192 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3276   -0.5440    1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    1.2663    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0040    1.8576   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5546    2.9536   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469    2.4588    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279    1.5854    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109    1.2344   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599   -0.5037   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3033   -1.0973    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111   -1.9319   -1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879   -2.4473   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590    0.0076   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665   -1.7505    1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731   -3.1625   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975   -2.3519   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -1.2994   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -2.6875   -1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7999   -1.3395   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    0.9757   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721   -0.0436   -2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1920    0.9853   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1999    2.9390   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1362   -0.1559    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193    1.5997    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414    0.5103    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765    1.6732    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407   -1.8305    2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -2.5814    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473   -1.4947    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153    0.6546   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -0.1339    2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    1.3901    2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    1.7830    2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    2.0239    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879    0.1577    2.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840   -1.0600    1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143   -1.2937    2.2936 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  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 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  1
  3 28  1  0
  4 29  1  6
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  6
  8 35  1  1
  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  6
 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  6
 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                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 11-cis-Retinaldehyde.mol                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.391  -3.055   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.391  -1.515   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.057  -0.745   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.057  -3.825   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.723  -3.055   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.390  -3.825   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.944  -3.055   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.944  -1.515   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.278  -0.745   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.742  -1.221   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.647   0.025   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.742   1.271   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.218   2.736   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.129   3.825   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.278   0.795   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.278   2.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.944   1.565   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.390   0.795   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.390  -0.745   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.723  -1.515   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.723   0.025   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.725  -3.825   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.725   3.056   0.000  0.00  0.00           O+0
HETATM   24  H   UNK     0      -0.390  -2.285   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.944   0.025   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.278  -2.285   0.000  0.00  0.00           H+0
CONECT    1    2    4   22                                                  
CONECT    2    1    3                                                       
CONECT    3    2   20                                                       
CONECT    4    1    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   19   25                                             
CONECT    9    8   10   15   26                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14   23                                                  
CONECT   14   13                                                            
CONECT   15   12    9   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    8   20   24                                             
CONECT   20   19    3    5   21                                             
CONECT   21   20                                                            
CONECT   22    1                                                            
CONECT   23   13                                                            
CONECT   24   19                                                            
CONECT   25    8                                                            
CONECT   26    9                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0002156
HETATM    1  C1  UNL     1       5.224   1.891  -0.256  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.056   1.495   0.598  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.498   0.934   1.793  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.037   0.680  -0.102  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.550  -0.628  -0.654  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.348  -1.576  -0.671  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.239  -0.667  -0.326  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.052  -1.249   0.072  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.614  -2.161  -0.941  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.835  -1.754  -1.654  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.785  -0.861  -0.963  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.084   0.376  -1.816  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.250   1.152  -1.316  1.00  0.00           C  
HETATM   14  O2  UNL     1      -4.009   2.523  -1.369  1.00  0.00           O  
HETATM   15  C13 UNL     1      -4.539   0.767   0.115  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.233   0.687   0.900  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.361  -0.443   0.440  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.587  -1.645   1.332  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.942  -0.032   0.364  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.373   0.631   1.561  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.935   1.312   1.126  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.887   0.220   0.719  1.00  0.00           C  
HETATM   23  C21 UNL     1       2.328  -0.544   1.928  1.00  0.00           C  
HETATM   24  H1  UNL     1       6.099   1.266   0.018  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.004   1.858  -1.343  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.555   2.954  -0.065  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.547   2.459   0.896  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.128   1.585   2.209  1.00  0.00           H  
HETATM   29  H6  UNL     1       2.611   1.234  -0.980  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.960  -0.504  -1.682  1.00  0.00           H  
HETATM   31  H8  UNL     1       4.303  -1.097   0.018  1.00  0.00           H  
HETATM   32  H9  UNL     1       2.211  -1.932  -1.718  1.00  0.00           H  
HETATM   33  H10 UNL     1       2.488  -2.447  -0.038  1.00  0.00           H  
HETATM   34  H11 UNL     1       1.059   0.008  -1.214  1.00  0.00           H  
HETATM   35  H12 UNL     1       0.066  -1.751   1.059  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.773  -3.163  -0.474  1.00  0.00           H  
HETATM   37  H14 UNL     1       0.198  -2.352  -1.707  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.561  -1.299  -2.643  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.401  -2.688  -1.957  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.800  -1.340  -0.816  1.00  0.00           H  
HETATM   41  H18 UNL     1      -2.177   0.976  -1.998  1.00  0.00           H  
HETATM   42  H19 UNL     1      -3.372  -0.044  -2.823  1.00  0.00           H  
HETATM   43  H20 UNL     1      -5.192   0.985  -1.896  1.00  0.00           H  
HETATM   44  H21 UNL     1      -4.200   2.939  -0.501  1.00  0.00           H  
HETATM   45  H22 UNL     1      -5.136  -0.156   0.201  1.00  0.00           H  
HETATM   46  H23 UNL     1      -5.119   1.600   0.563  1.00  0.00           H  
HETATM   47  H24 UNL     1      -3.541   0.510   1.971  1.00  0.00           H  
HETATM   48  H25 UNL     1      -2.777   1.673   0.843  1.00  0.00           H  
HETATM   49  H26 UNL     1      -1.741  -1.830   2.001  1.00  0.00           H  
HETATM   50  H27 UNL     1      -2.760  -2.581   0.737  1.00  0.00           H  
HETATM   51  H28 UNL     1      -3.547  -1.495   1.893  1.00  0.00           H  
HETATM   52  H29 UNL     1      -0.815   0.655  -0.509  1.00  0.00           H  
HETATM   53  H30 UNL     1      -0.155  -0.134   2.335  1.00  0.00           H  
HETATM   54  H31 UNL     1      -1.017   1.390   2.034  1.00  0.00           H  
HETATM   55  H32 UNL     1       1.334   1.783   2.052  1.00  0.00           H  
HETATM   56  H33 UNL     1       0.701   2.024   0.332  1.00  0.00           H  
HETATM   57  H34 UNL     1       2.488   0.158   2.796  1.00  0.00           H  
HETATM   58  H35 UNL     1       3.284  -1.060   1.760  1.00  0.00           H  
HETATM   59  H36 UNL     1       1.614  -1.294   2.294  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

HMDB0002156
     RDKit          3D
3a,20b-Pregnanediol
 59 62  0  0  0  0  0  0  0  0999 V2000
    5.2239    1.8906   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564    1.4946    0.5984 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4983    0.9341    1.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.6805   -0.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5501   -0.6279   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3485   -1.5758   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -0.6675   -0.3262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0522   -1.2489    0.0716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6137   -2.1605   -0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353   -1.7542   -1.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7850   -0.8606   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0845    0.3760   -1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501    1.1525   -1.3160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0091    2.5235   -1.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5390    0.7665    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    0.6871    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3608   -0.4429    0.4399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5872   -1.6450    1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418   -0.0320    0.3637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3735    0.6314    1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9347    1.3120    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868    0.2201    0.7192 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3276   -0.5440    1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    1.2663    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0040    1.8576   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5546    2.9536   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469    2.4588    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279    1.5854    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109    1.2344   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599   -0.5037   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3033   -1.0973    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111   -1.9319   -1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879   -2.4473   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590    0.0076   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665   -1.7505    1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731   -3.1625   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975   -2.3519   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -1.2994   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -2.6875   -1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7999   -1.3395   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    0.9757   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721   -0.0436   -2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1920    0.9853   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1999    2.9390   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1362   -0.1559    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193    1.5997    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414    0.5103    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765    1.6732    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407   -1.8305    2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -2.5814    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473   -1.4947    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153    0.6546   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -0.1339    2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    1.3901    2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    1.7830    2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    2.0239    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879    0.1577    2.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840   -1.0600    1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143   -1.2937    2.2936 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  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 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  1
  3 28  1  0
  4 29  1  6
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  6
  8 35  1  1
  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  6
 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  6
 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
3-alpha,20-beta-Pregnanediol	HMDB

Chemical Formula

C₂₁H₃₆O₂

Average Molecular Weight

320.5093

Monoisotopic Molecular Weight

320.271530396

IUPAC Name

(1S,2S,5R,10R,11S,14S,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

Traditional Name

3a,20b-pregnanediol

CAS Registry Number

883879-68-3

SMILES

[H][C@@]12CC[C@H]([C@H](C)O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2C[C@H](O)CC[C@]12C

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/t13-,14?,15+,16-,17+,18-,19-,20-,21+/m0/s1

InChI Key

YWYQTGBBEZQBGO-TUSLFBNQSA-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
3-alpha-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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0002156)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0002156)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002156)

Source

Endogenous

Endogenous (HMDB: HMDB0002156)

Animal

Animal (HMDB: HMDB0002156)

Exogenous

Food

Food (HMDB: HMDB0002156)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0002156)

Process

Role

Biological role

Membrane stabilizer (HMDB: HMDB0002156)

Molecular messenger

Hormone (HMDB: HMDB0002156)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002156)

Physical Properties

State

Solid

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
Water Solubility	0.0022 g/L	ALOGPS
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	39.3 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
DarkChem	[M+H]+	176.78	31661259
DarkChem	[M-H]-	171.641	31661259
DeepCCS	[M-2H]-	216.011	30932474
DeepCCS	[M+Na]+	190.772	30932474
AllCCS	[M+H]+	185.1	32859911
AllCCS	[M+H-H2O]+	182.4	32859911
AllCCS	[M+NH4]+	187.6	32859911
AllCCS	[M+Na]+	188.4	32859911
AllCCS	[M-H]-	187.1	32859911
AllCCS	[M+Na-2H]-	187.7	32859911
AllCCS	[M+HCOO]-	188.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3a,20b-Pregnanediol	[H][C@@]12CC[C@H]([C@H](C)O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2C[C@H](O)CC[C@]12C	2319.4	Standard polar	33892256
3a,20b-Pregnanediol	[H][C@@]12CC[C@H]([C@H](C)O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2C[C@H](O)CC[C@]12C	2659.8	Standard non polar	33892256
3a,20b-Pregnanediol	[H][C@@]12CC[C@H]([C@H](C)O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2C[C@H](O)CC[C@]12C	2848.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3a,20b-Pregnanediol,1TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2796.6	Semi standard non polar	33892256
3a,20b-Pregnanediol,1TMS,isomer #2	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	2788.5	Semi standard non polar	33892256
3a,20b-Pregnanediol,2TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	2807.4	Semi standard non polar	33892256
3a,20b-Pregnanediol,1TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	3028.4	Semi standard non polar	33892256
3a,20b-Pregnanediol,1TBDMS,isomer #2	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3039.2	Semi standard non polar	33892256
3a,20b-Pregnanediol,2TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3303.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,20b-Pregnanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0nmm-0292000000-4672ee408b270ad76140	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,20b-Pregnanediol GC-MS (2 TMS) - 70eV, Positive	splash10-0002-1225900000-cb9b819b2ff6f4376b3e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,20b-Pregnanediol 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 - 3a,20b-Pregnanediol 10V, Positive-QTOF	splash10-0uk9-0039000000-34778ce40725503a9c11	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,20b-Pregnanediol 20V, Positive-QTOF	splash10-0udr-0496000000-e5eca60ce9be808b9f6e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,20b-Pregnanediol 40V, Positive-QTOF	splash10-0044-1490000000-8940d8f1680a36ebab1d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,20b-Pregnanediol 10V, Negative-QTOF	splash10-014i-0019000000-576509f0f1b6c456a233	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,20b-Pregnanediol 20V, Negative-QTOF	splash10-0gb9-0029000000-863ac5ca415bb0746487	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,20b-Pregnanediol 40V, Negative-QTOF	splash10-0pdj-0091000000-6296a2f96534cbb22bf3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,20b-Pregnanediol 10V, Positive-QTOF	splash10-0uk9-0019000000-892d7e8e1354eff93891	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,20b-Pregnanediol 20V, Positive-QTOF	splash10-1009-0922000000-0f730a1b4faa6d2539ac	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,20b-Pregnanediol 40V, Positive-QTOF	splash10-052b-6920000000-83ea1c1d3f29cb3a0fb0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,20b-Pregnanediol 10V, Negative-QTOF	splash10-014i-0009000000-a90d3a3bae4a1d75273f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,20b-Pregnanediol 20V, Negative-QTOF	splash10-0gb9-0009000000-b647e03804fd28567926	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,20b-Pregnanediol 40V, Negative-QTOF	splash10-014i-0019000000-59de76a652802bc25268	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB022872

KNApSAcK ID

Not Available

Chemspider ID

107182

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pregnanediol

METLIN ID

6515

PubChem Compound

120059

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

BONGIOVANNI AM: The detection of pregnandiol and pregnantriol in the urine of patients with adrenal hyperplasia, suppression with cortisone; preliminary report. Bull Johns Hopkins Hosp. 1953 Mar;92(3):244-51. [PubMed:13032649 ]
Adlard BP, Lathe GH: Breast milk jaundice: effect of 3-alpha 20-beta-pregnanediol on bilirubin conjugation by human liver. Arch Dis Child. 1970 Apr;45(240):186-9. [PubMed:4246186 ]

Showing metabocard for 3a,20b-Pregnanediol (HMDB0002156)

MOL for HMDB0002156 (3a,20b-Pregnanediol)

3D MOL for HMDB0002156 (3a,20b-Pregnanediol)

3D SDF for HMDB0002156 (3a,20b-Pregnanediol)

3D-SDF for HMDB0002156 (3a,20b-Pregnanediol)

PDB for HMDB0002156 (3a,20b-Pregnanediol)

3D PDB for HMDB0002156 (3a,20b-Pregnanediol)

SMILES for HMDB0002156 (3a,20b-Pregnanediol)

INCHI for HMDB0002156 (3a,20b-Pregnanediol)

Structure for HMDB0002156 (3a,20b-Pregnanediol)

3D Structure for HMDB0002156 (3a,20b-Pregnanediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra