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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:55:35 UTC

Update Date

2021-09-16 15:45:25 UTC

HMDB ID

HMDB0060729

Secondary Accession Numbers

HMDB60729

Metabolite Identification

Common Name

20-Dihydrodydrogesterone

Description

20-Dihydrodydrogesterone is a metabolite of dydrogesterone. Dydrogesterone is a progestogen hormone. The brand name is Duphaston and manufactured by Abbott. Dydrogesterone was first introduced to the market in 1961, and is currently approved in over 100 countries worldwide. It has an estimated cumulative exposure of more than 28 million patients. Dydrogesterone is a potent, orally active progestogen indicated in a wide variety of gynaecological conditions. Although similar in molecular structure and pharmacological effects to endogenous progesterone. (Wikipedia )

Structure

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

HMDB0060729
     RDKit          3D
20-Dihydrodydrogesterone
 57 60  0  0  0  0  0  0  0  0999 V2000
    6.3840    1.0859    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1457    0.7719   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446    1.7289   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959    1.3537    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    2.2828    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    1.8656   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    0.5161   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -0.4686    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508   -0.5935    1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950   -1.0148    1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581   -0.0559    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376    1.1452    1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1108   -0.7682    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686   -0.0331   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7638    1.1577    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2707   -1.0248   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901   -1.8145   -0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957   -1.0986   -1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    0.1770   -0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078   -0.0939    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -0.6806    1.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402   -0.7362   -0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125   -0.5749   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1873    0.3728    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6415    2.0790    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2309    2.8119   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    3.2564    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    2.5429   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909    0.5466   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680   -1.4696   -0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701   -1.4313    1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291    0.3144    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -0.9682    2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401   -2.0452    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    2.0342    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0633    1.4318    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4963   -1.3000    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752    0.2864   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4022    2.1130   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8556    1.1724   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134    1.2253    1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1880   -0.6861   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8873   -1.7797    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0723   -1.8042   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326   -0.2318   -1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925   -1.3893    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514   -0.7329   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
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 11 13  1  0
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 17 18  1  0
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  8 20  1  0
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 20 22  1  0
 22 23  1  0
 23  2  1  0
 20  4  1  0
 19  7  1  0
 19 11  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
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 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
M  END


  Mrv0541 07041311552D          

 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 C   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
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    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
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    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  2  0  0  0  0
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 11 17  1  0  0  0  0
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 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>
HMDB0060729

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CCC2C3C=CC4=CC(=C)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C23H34/c1-15(2)19-8-9-20-18-7-6-17-14-16(3)10-12-22(17,4)21(18)11-13-23(19,20)5/h6-7,14-15,18-21H,3,8-13H2,1-2,4-5H3

> <INCHI_KEY>
YUDUQGLCBDGGNA-UHFFFAOYSA-N

> <FORMULA>
C23H34

> <MOLECULAR_WEIGHT>
310.5161

> <EXACT_MASS>
310.266051088

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
39.37343071476853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,15-dimethyl-5-methylidene-14-(propan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-diene

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
6.01176543

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
101.43709999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-isopropyl-2,15-dimethyl-5-methylidenetetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-diene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0060729
     RDKit          3D
20-Dihydrodydrogesterone
 57 60  0  0  0  0  0  0  0  0999 V2000
    6.3840    1.0859    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1457    0.7719   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446    1.7289   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959    1.3537    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    2.2828    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    1.8656   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    0.5161   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -0.4686    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508   -0.5935    1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950   -1.0148    1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581   -0.0559    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376    1.1452    1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1108   -0.7682    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686   -0.0331   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7638    1.1577    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2707   -1.0248   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901   -1.8145   -0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957   -1.0986   -1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    0.1770   -0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078   -0.0939    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -0.6806    1.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402   -0.7362   -0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125   -0.5749   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1873    0.3728    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6415    2.0790    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2309    2.8119   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    3.2564    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    2.5429   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909    0.5466   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680   -1.4696   -0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701   -1.4313    1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291    0.3144    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0486   -2.0351   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419   -2.7599   -0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726   -2.0457   -1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373   -0.8405   -2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204   -1.7725   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258    1.0085   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873   -1.7797    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143   -0.5283    1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.2252    2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -1.8042   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326   -0.2318   -1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925   -1.3893    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514   -0.7329   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  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
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
  8 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23  2  1  0
 20  4  1  0
 19  7  1  0
 19 11  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         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  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+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  -2.303   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  -2.435   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  C   UNK     0      16.362  -3.071   0.000  0.00  0.00           C+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      11.815  -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    HMDB0060729
HETATM    1  C1  UNL     1       6.384   1.086   0.157  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.146   0.772  -0.140  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.045   1.729  -0.031  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.796   1.354   0.131  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.661   2.283   0.243  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.447   1.866  -0.159  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.247   0.516  -0.699  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.075  -0.469   0.088  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.451  -0.594   1.435  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.995  -1.015   1.390  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.858  -0.056   0.581  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.038   1.145   1.463  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.111  -0.768   0.231  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.169  -0.033  -0.489  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.764   1.158   0.126  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.271  -1.025  -0.812  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.590  -1.815  -0.770  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.496  -1.099  -1.484  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.196   0.177  -0.721  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.508  -0.094   0.208  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.020  -0.681   1.535  1.00  0.00           C  
HETATM   22  C22 UNL     1       3.340  -0.736  -0.921  1.00  0.00           C  
HETATM   23  C23 UNL     1       4.812  -0.575  -0.604  1.00  0.00           C  
HETATM   24  H1  UNL     1       7.187   0.373   0.072  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.641   2.079   0.499  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.231   2.812  -0.080  1.00  0.00           H  
HETATM   27  H4  UNL     1       1.866   3.256   0.642  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.365   2.543  -0.079  1.00  0.00           H  
HETATM   29  H6  UNL     1       0.591   0.547  -1.765  1.00  0.00           H  
HETATM   30  H7  UNL     1       1.068  -1.470  -0.431  1.00  0.00           H  
HETATM   31  H8  UNL     1       0.970  -1.431   1.973  1.00  0.00           H  
HETATM   32  H9  UNL     1       0.629   0.314   2.007  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.377  -0.968   2.437  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.040  -2.045   1.072  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.438   2.034   0.992  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.642   0.799   2.347  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.063   1.432   1.918  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.496  -1.300   1.112  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.775   0.286  -1.506  1.00  0.00           H  
HETATM   40  H17 UNL     1      -4.402   2.113  -0.361  1.00  0.00           H  
HETATM   41  H18 UNL     1      -5.856   1.172  -0.114  1.00  0.00           H  
HETATM   42  H19 UNL     1      -4.713   1.225   1.227  1.00  0.00           H  
HETATM   43  H20 UNL     1      -6.188  -0.686  -0.293  1.00  0.00           H  
HETATM   44  H21 UNL     1      -5.513  -1.076  -1.893  1.00  0.00           H  
HETATM   45  H22 UNL     1      -5.049  -2.035  -0.404  1.00  0.00           H  
HETATM   46  H23 UNL     1      -2.342  -2.760  -0.312  1.00  0.00           H  
HETATM   47  H24 UNL     1      -3.373  -2.046  -1.552  1.00  0.00           H  
HETATM   48  H25 UNL     1      -1.737  -0.840  -2.535  1.00  0.00           H  
HETATM   49  H26 UNL     1      -0.620  -1.773  -1.531  1.00  0.00           H  
HETATM   50  H27 UNL     1      -1.726   1.009  -1.264  1.00  0.00           H  
HETATM   51  H28 UNL     1       2.887  -1.780   1.467  1.00  0.00           H  
HETATM   52  H29 UNL     1       4.114  -0.528   1.651  1.00  0.00           H  
HETATM   53  H30 UNL     1       2.537  -0.225   2.393  1.00  0.00           H  
HETATM   54  H31 UNL     1       3.072  -1.804  -1.002  1.00  0.00           H  
HETATM   55  H32 UNL     1       3.033  -0.232  -1.847  1.00  0.00           H  
HETATM   56  H33 UNL     1       5.093  -1.389   0.083  1.00  0.00           H  
HETATM   57  H34 UNL     1       5.351  -0.733  -1.582  1.00  0.00           H  
CONECT    1    2    2   24   25
CONECT    2    3   23
CONECT    3    4    4   26
CONECT    4    5   20
CONECT    5    6    6   27
CONECT    6    7   28
CONECT    7    8   19   29
CONECT    8    9   20   30
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   13   19
CONECT   12   35   36   37
CONECT   13   14   17   38
CONECT   14   15   16   39
CONECT   15   40   41   42
CONECT   16   43   44   45
CONECT   17   18   46   47
CONECT   18   19   48   49
CONECT   19   50
CONECT   20   21   22
CONECT   21   51   52   53
CONECT   22   23   54   55
CONECT   23   56   57
END

HMDB0060729
     RDKit          3D
20-Dihydrodydrogesterone
 57 60  0  0  0  0  0  0  0  0999 V2000
    6.3840    1.0859    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1457    0.7719   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446    1.7289   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959    1.3537    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    2.2828    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    1.8656   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    0.5161   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -0.4686    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508   -0.5935    1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950   -1.0148    1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581   -0.0559    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376    1.1452    1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1108   -0.7682    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686   -0.0331   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7638    1.1577    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2707   -1.0248   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901   -1.8145   -0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957   -1.0986   -1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    0.1770   -0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078   -0.0939    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -0.6806    1.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402   -0.7362   -0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125   -0.5749   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1873    0.3728    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6415    2.0790    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2309    2.8119   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    3.2564    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    2.5429   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909    0.5466   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680   -1.4696   -0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701   -1.4313    1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291    0.3144    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -0.9682    2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401   -2.0452    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    2.0342    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425    0.7991    2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633    1.4318    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4963   -1.3000    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752    0.2864   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4022    2.1130   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8556    1.1724   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134    1.2253    1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1880   -0.6861   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5127   -1.0763   -1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0486   -2.0351   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419   -2.7599   -0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726   -2.0457   -1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373   -0.8405   -2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204   -1.7725   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258    1.0085   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873   -1.7797    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143   -0.5283    1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.2252    2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -1.8042   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326   -0.2318   -1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925   -1.3893    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514   -0.7329   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  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
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
  8 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23  2  1  0
 20  4  1  0
 19  7  1  0
 19 11  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(3,4-Dihydroxyphenyl)-2-methylpropionate	HMDB

Chemical Formula

C₂₃H₃₄

Average Molecular Weight

310.5161

Monoisotopic Molecular Weight

310.266051088

IUPAC Name

2,15-dimethyl-5-methylidene-14-(propan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-diene

Traditional Name

14-isopropyl-2,15-dimethyl-5-methylidenetetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-diene

CAS Registry Number

Not Available

SMILES

CC(C)C1CCC2C3C=CC4=CC(=C)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C23H34/c1-15(2)19-8-9-20-18-7-6-17-14-16(3)10-12-22(17,4)21(18)11-13-23(19,20)5/h6-7,14-15,18-21H,3,8-13H2,1-2,4-5H3

InChI Key

YUDUQGLCBDGGNA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Pregnane steroids

Alternative Parents

Substituents

Pregnane-skeleton
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060729)

Organ

Kidney (HMDB: HMDB0060729)
Liver (HMDB: HMDB0060729)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060729)

Cellular substructure

Cytoplasm (HMDB: HMDB0060729)
Membrane (HMDB: HMDB0060729)

Source

Endogenous

Endogenous (HMDB: HMDB0060729)

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
Water Solubility	0.00037 g/L	ALOGPS
logP	4.98	ALOGPS
logP	6.01	ChemAxon
logS	-5.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	101.44 m³·mol⁻¹	ChemAxon
Polarizability	39.37 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	173.667	31661259
DarkChem	[M-H]-	173.336	31661259
DeepCCS	[M-2H]-	209.999	30932474
DeepCCS	[M+Na]+	185.226	30932474
AllCCS	[M+H]+	181.4	32859911
AllCCS	[M+H-H2O]+	178.3	32859911
AllCCS	[M+NH4]+	184.2	32859911
AllCCS	[M+Na]+	185.0	32859911
AllCCS	[M-H]-	191.6	32859911
AllCCS	[M+Na-2H]-	192.0	32859911
AllCCS	[M+HCOO]-	192.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
20-Dihydrodydrogesterone	CC(C)C1CCC2C3C=CC4=CC(=C)CCC4(C)C3CCC12C	2673.0	Standard polar	33892256
20-Dihydrodydrogesterone	CC(C)C1CCC2C3C=CC4=CC(=C)CCC4(C)C3CCC12C	2385.2	Standard non polar	33892256
20-Dihydrodydrogesterone	CC(C)C1CCC2C3C=CC4=CC(=C)CCC4(C)C3CCC12C	2529.4	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 - 20-Dihydrodydrogesterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000t-0590000000-fedb2fded11fa0ca8fae	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-Dihydrodydrogesterone 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 - 20-Dihydrodydrogesterone 10V, Positive-QTOF	splash10-03di-0139000000-581e860e24d37dd0f321	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Dihydrodydrogesterone 20V, Positive-QTOF	splash10-0900-1592000000-1f3ad4a3038385bcb74d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Dihydrodydrogesterone 40V, Positive-QTOF	splash10-0a5j-2690000000-7d1d413ec82208adfcef	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Dihydrodydrogesterone 10V, Negative-QTOF	splash10-0a4i-0009000000-5e474ae1a88f0a0991d5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Dihydrodydrogesterone 20V, Negative-QTOF	splash10-0a4i-0009000000-7e9e3dfb5e965e402975	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Dihydrodydrogesterone 40V, Negative-QTOF	splash10-0006-0190000000-0729dd4a4eca22571f19	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Dihydrodydrogesterone 10V, Negative-QTOF	splash10-0a4i-0009000000-381627fe6cbb6df26b39	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Dihydrodydrogesterone 20V, Negative-QTOF	splash10-0a4i-0009000000-381627fe6cbb6df26b39	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Dihydrodydrogesterone 40V, Negative-QTOF	splash10-0a4i-0069000000-0b55a508f58cf12b28c9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Dihydrodydrogesterone 10V, Positive-QTOF	splash10-03di-0009000000-1893197b25201de7409c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Dihydrodydrogesterone 20V, Positive-QTOF	splash10-03fr-0964000000-d6b1f4e0d2a4e7aa3a9a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Dihydrodydrogesterone 40V, Positive-QTOF	splash10-05rr-9520000000-c23a19eefe0149486734	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

20α-Dihydrodydrogesterone

METLIN ID

Not Available

PubChem Compound

131769931

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 20-Dihydrodydrogesterone (HMDB0060729)

MOL for HMDB0060729 (20-Dihydrodydrogesterone)

3D MOL for HMDB0060729 (20-Dihydrodydrogesterone)

3D SDF for HMDB0060729 (20-Dihydrodydrogesterone)

3D-SDF for HMDB0060729 (20-Dihydrodydrogesterone)

PDB for HMDB0060729 (20-Dihydrodydrogesterone)

3D PDB for HMDB0060729 (20-Dihydrodydrogesterone)

SMILES for HMDB0060729 (20-Dihydrodydrogesterone)

INCHI for HMDB0060729 (20-Dihydrodydrogesterone)

Structure for HMDB0060729 (20-Dihydrodydrogesterone)

3D Structure for HMDB0060729 (20-Dihydrodydrogesterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra