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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:55:57 UTC

Update Date

2021-09-26 22:52:47 UTC

HMDB ID

HMDB0244799

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Estra-1,3,5(10),7-tetraene-3,17alpha-diol

Description

Estra-1,3,5(10),7-tetraene-3,17alpha-diol, also known as beta-dihydroequilin, belongs to the class of organic compounds known as 17-hydroxysteroids. These are steroids carrying a hydroxyl group at the 17-position of the steroid backbone. Based on a literature review very few articles have been published on Estra-1,3,5(10),7-tetraene-3,17alpha-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Estra-1,3,5(10),7-tetraene-3,17alpha-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Estra-1,3,5(10),7-tetraene-3,17alpha-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

HMDB0244799
     RDKit          3D
Estra-1,3,5(10),7-tetraene-3,17alpha-diol
 42 45  0  0  0  0  0  0  0  0999 V2000
   -2.2516    0.5464   -1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853   -0.2772   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658   -1.6174   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659   -1.6411   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   -0.3049   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    0.6346    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    1.6098    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972    1.8461    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    0.6242    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1404    0.5527    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8485   -0.5364   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2348   -0.5835    0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440   -1.5630   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -1.4833   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294   -0.4023   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113    0.4180    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384    1.6361    1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6632    1.1171    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444   -0.3080    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5583   -0.6199   -0.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966    0.8112   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986    1.4467   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094   -0.0981   -2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777   -1.9449   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -2.3938    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186   -2.4544   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -1.9170    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461    0.0456   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102    2.2508    1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369    2.6239   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970    2.2054    1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125    1.3552    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064   -1.4085   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6805   -2.4362   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825   -2.3220   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -0.2592    1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988    2.4073    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100    2.1222    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746    1.7566    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993    1.0669    1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -1.0227    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0002   -1.4831   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16  2  1  0
 19  2  1  0
 15  5  1  0
 15  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
M  END


  Mrv1533004171506262D          

 20 23  0  0  0  0            999 V2000
    3.5330   -3.2587    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
    4.4247   -3.1470    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
    5.5171   -2.2259    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
    4.1731   -1.7404    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
    2.8390   -1.6970    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
    2.5619   -3.1408    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 15  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244799

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(=CCC4=CC(O)=CC=C34)C1CCC2O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3

> <INCHI_KEY>
NLLMJANWPUQQTA-UHFFFAOYSA-N

> <FORMULA>
C18H22O2

> <MOLECULAR_WEIGHT>
270.372

> <EXACT_MASS>
270.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.134715060870036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6,9-tetraene-5,14-diol

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.339921847000001

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.467619451699715

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.41416266759609

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8446632518504752

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
80.7547

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydroequilin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244799
     RDKit          3D
Estra-1,3,5(10),7-tetraene-3,17alpha-diol
 42 45  0  0  0  0  0  0  0  0999 V2000
   -2.2516    0.5464   -1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853   -0.2772   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658   -1.6174   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659   -1.6411   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   -0.3049   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    0.6346    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    1.6098    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972    1.8461    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    0.6242    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1404    0.5527    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8485   -0.5364   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2348   -0.5835    0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440   -1.5630   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -1.4833   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294   -0.4023   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113    0.4180    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384    1.6361    1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6632    1.1171    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444   -0.3080    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5583   -0.6199   -0.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966    0.8112   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986    1.4467   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094   -0.0981   -2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777   -1.9449   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -2.3938    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186   -2.4544   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -1.9170    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461    0.0456   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102    2.2508    1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369    2.6239   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970    2.2054    1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125    1.3552    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064   -1.4085   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6805   -2.4362   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825   -2.3220   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -0.2592    1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988    2.4073    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100    2.1222    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746    1.7566    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993    1.0669    1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -1.0227    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0002   -1.4831   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16  2  1  0
 19  2  1  0
 15  5  1  0
 15  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  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       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.782  -5.863   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16   19                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    5    9                                                  
CONECT   16    6    2   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    2   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   46    0
END

COMPND    HMDB0244802
HETATM    1  C1  UNL     1      -2.142  -1.520  -0.321  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.171  -0.016  -0.407  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.535   0.529  -1.626  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.083   0.051  -1.634  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.669   0.731  -0.478  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.027   0.326   0.760  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.646  -0.254   1.733  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.074  -0.571   1.757  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.761  -0.161   0.518  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.137  -0.423   0.448  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.846  -0.078  -0.658  1.00  0.00           C  
HETATM   12  O1  UNL     1       6.208  -0.341  -0.717  1.00  0.00           O  
HETATM   13  C12 UNL     1       4.192   0.541  -1.726  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.856   0.783  -1.631  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.090   0.443  -0.509  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.449   0.616   0.793  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.233   0.078   1.910  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.667   0.198   1.396  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.556   0.445  -0.110  1.00  0.00           C  
HETATM   20  O2  UNL     1      -4.550  -0.247  -0.755  1.00  0.00           O  
HETATM   21  H1  UNL     1      -1.175  -1.923   0.031  1.00  0.00           H  
HETATM   22  H2  UNL     1      -2.995  -1.872   0.305  1.00  0.00           H  
HETATM   23  H3  UNL     1      -2.322  -1.907  -1.344  1.00  0.00           H  
HETATM   24  H4  UNL     1      -1.614   1.615  -1.631  1.00  0.00           H  
HETATM   25  H5  UNL     1      -2.000   0.079  -2.541  1.00  0.00           H  
HETATM   26  H6  UNL     1       0.435   0.320  -2.571  1.00  0.00           H  
HETATM   27  H7  UNL     1      -0.126  -1.049  -1.484  1.00  0.00           H  
HETATM   28  H8  UNL     1       0.466   1.832  -0.661  1.00  0.00           H  
HETATM   29  H9  UNL     1       0.046  -0.528   2.631  1.00  0.00           H  
HETATM   30  H10 UNL     1       2.530  -0.080   2.652  1.00  0.00           H  
HETATM   31  H11 UNL     1       2.273  -1.671   1.909  1.00  0.00           H  
HETATM   32  H12 UNL     1       4.641  -0.906   1.285  1.00  0.00           H  
HETATM   33  H13 UNL     1       6.650  -0.789   0.071  1.00  0.00           H  
HETATM   34  H14 UNL     1       4.792   0.803  -2.595  1.00  0.00           H  
HETATM   35  H15 UNL     1       2.370   1.263  -2.470  1.00  0.00           H  
HETATM   36  H16 UNL     1      -1.626   1.703   0.698  1.00  0.00           H  
HETATM   37  H17 UNL     1      -2.046  -0.986   2.129  1.00  0.00           H  
HETATM   38  H18 UNL     1      -2.090   0.635   2.848  1.00  0.00           H  
HETATM   39  H19 UNL     1      -4.126   1.101   1.895  1.00  0.00           H  
HETATM   40  H20 UNL     1      -4.234  -0.717   1.613  1.00  0.00           H  
HETATM   41  H21 UNL     1      -3.660   1.543  -0.298  1.00  0.00           H  
HETATM   42  H22 UNL     1      -5.254   0.406  -1.061  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   16   19
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   15   28
CONECT    6    7    7   16
CONECT    7    8   29
CONECT    8    9   30   31
CONECT    9   10   10   15
CONECT   10   11   32
CONECT   11   12   13   13
CONECT   12   33
CONECT   13   14   34
CONECT   14   15   15   35
CONECT   16   17   36
CONECT   17   18   37   38
CONECT   18   19   39   40
CONECT   19   20   41
CONECT   20   42
END

HMDB0244799
     RDKit          3D
Estra-1,3,5(10),7-tetraene-3,17alpha-diol
 42 45  0  0  0  0  0  0  0  0999 V2000
   -2.2516    0.5464   -1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853   -0.2772   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658   -1.6174   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659   -1.6411   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   -0.3049   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    0.6346    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    1.6098    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972    1.8461    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    0.6242    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1404    0.5527    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8485   -0.5364   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2348   -0.5835    0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440   -1.5630   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -1.4833   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294   -0.4023   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113    0.4180    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384    1.6361    1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6632    1.1171    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444   -0.3080    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5583   -0.6199   -0.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966    0.8112   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986    1.4467   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094   -0.0981   -2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777   -1.9449   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -2.3938    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186   -2.4544   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -1.9170    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461    0.0456   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102    2.2508    1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369    2.6239   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970    2.2054    1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125    1.3552    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064   -1.4085   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6805   -2.4362   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825   -2.3220   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -0.2592    1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988    2.4073    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100    2.1222    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746    1.7566    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993    1.0669    1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -1.0227    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0002   -1.4831   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16  2  1  0
 19  2  1  0
 15  5  1  0
 15  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Estra-1,3,5(10),7-tetraene-3,17a-diol	Generator
Estra-1,3,5(10),7-tetraene-3,17α-diol	Generator
beta-Dihydroequilin	HMDB
alpha-Dihydroequilin	HMDB
17alpha-Dihydroequilein	HMDB
17 alpha-Dihydroequilin	HMDB
Dihydroequilin	HMDB
17-Dihydroequilin	HMDB
Dihydroequilin, (17beta)-isomer	HMDB

Chemical Formula

C₁₈H₂₂O₂

Average Molecular Weight

270.372

Monoisotopic Molecular Weight

270.161979948

IUPAC Name

15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6,9-tetraene-5,14-diol

Traditional Name

dihydroequilin

CAS Registry Number

Not Available

SMILES

CC12CCC3C(=CCC4=CC(O)=CC=C34)C1CCC2O

InChI Identifier

InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3

InChI Key

NLLMJANWPUQQTA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 17-hydroxysteroids. These are steroids carrying a hydroxyl group at the 17-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

17-hydroxysteroids

Alternative Parents

Substituents

17-hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-7-steroid
Delta-7-steroid
Phenanthrene
Naphthalene
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

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	4.06	ALOGPS
logP	3.34	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.41	ChemAxon
pKa (Strongest Basic)	-0.84	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	0	ChemAxon
Refractivity	80.75 m³·mol⁻¹	ChemAxon
Polarizability	31.13 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]-	196.665	30932474
DeepCCS	[M+Na]+	172.23	30932474
AllCCS	[M+H]+	168.0	32859911
AllCCS	[M+H-H2O]+	164.6	32859911
AllCCS	[M+NH4]+	171.1	32859911
AllCCS	[M+Na]+	172.0	32859911
AllCCS	[M-H]-	170.9	32859911
AllCCS	[M+Na-2H]-	170.6	32859911
AllCCS	[M+HCOO]-	170.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.7468 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.34 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Estra-1,3,5(10),7-tetraene-3,17alpha-diol,1TMS,isomer #1	CC12CCC3C(=CCC4=CC(O[Si](C)(C)C)=CC=C43)C1CCC2O	2734.7	Semi standard non polar	33892256
Estra-1,3,5(10),7-tetraene-3,17alpha-diol,1TMS,isomer #1	CC12CCC3C(=CCC4=CC(O[Si](C)(C)C)=CC=C43)C1CCC2O	2626.8	Standard non polar	33892256
Estra-1,3,5(10),7-tetraene-3,17alpha-diol,1TMS,isomer #1	CC12CCC3C(=CCC4=CC(O[Si](C)(C)C)=CC=C43)C1CCC2O	2953.9	Standard polar	33892256
Estra-1,3,5(10),7-tetraene-3,17alpha-diol,1TMS,isomer #2	CC12CCC3C(=CCC4=CC(O)=CC=C43)C1CCC2O[Si](C)(C)C	2716.8	Semi standard non polar	33892256
Estra-1,3,5(10),7-tetraene-3,17alpha-diol,1TMS,isomer #2	CC12CCC3C(=CCC4=CC(O)=CC=C43)C1CCC2O[Si](C)(C)C	2640.6	Standard non polar	33892256
Estra-1,3,5(10),7-tetraene-3,17alpha-diol,1TMS,isomer #2	CC12CCC3C(=CCC4=CC(O)=CC=C43)C1CCC2O[Si](C)(C)C	2867.7	Standard polar	33892256
Estra-1,3,5(10),7-tetraene-3,17alpha-diol,2TMS,isomer #1	CC12CCC3C(=CCC4=CC(O[Si](C)(C)C)=CC=C43)C1CCC2O[Si](C)(C)C	2752.6	Semi standard non polar	33892256
Estra-1,3,5(10),7-tetraene-3,17alpha-diol,2TMS,isomer #1	CC12CCC3C(=CCC4=CC(O[Si](C)(C)C)=CC=C43)C1CCC2O[Si](C)(C)C	2693.7	Standard non polar	33892256
Estra-1,3,5(10),7-tetraene-3,17alpha-diol,2TMS,isomer #1	CC12CCC3C(=CCC4=CC(O[Si](C)(C)C)=CC=C43)C1CCC2O[Si](C)(C)C	2836.8	Standard polar	33892256
Estra-1,3,5(10),7-tetraene-3,17alpha-diol,1TBDMS,isomer #1	CC12CCC3C(=CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C43)C1CCC2O	2994.6	Semi standard non polar	33892256
Estra-1,3,5(10),7-tetraene-3,17alpha-diol,1TBDMS,isomer #1	CC12CCC3C(=CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C43)C1CCC2O	2924.2	Standard non polar	33892256
Estra-1,3,5(10),7-tetraene-3,17alpha-diol,1TBDMS,isomer #1	CC12CCC3C(=CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C43)C1CCC2O	3126.8	Standard polar	33892256
Estra-1,3,5(10),7-tetraene-3,17alpha-diol,1TBDMS,isomer #2	CC12CCC3C(=CCC4=CC(O)=CC=C43)C1CCC2O[Si](C)(C)C(C)(C)C	2972.9	Semi standard non polar	33892256
Estra-1,3,5(10),7-tetraene-3,17alpha-diol,1TBDMS,isomer #2	CC12CCC3C(=CCC4=CC(O)=CC=C43)C1CCC2O[Si](C)(C)C(C)(C)C	2947.4	Standard non polar	33892256
Estra-1,3,5(10),7-tetraene-3,17alpha-diol,1TBDMS,isomer #2	CC12CCC3C(=CCC4=CC(O)=CC=C43)C1CCC2O[Si](C)(C)C(C)(C)C	3050.0	Standard polar	33892256
Estra-1,3,5(10),7-tetraene-3,17alpha-diol,2TBDMS,isomer #1	CC12CCC3C(=CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C43)C1CCC2O[Si](C)(C)C(C)(C)C	3255.7	Semi standard non polar	33892256
Estra-1,3,5(10),7-tetraene-3,17alpha-diol,2TBDMS,isomer #1	CC12CCC3C(=CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C43)C1CCC2O[Si](C)(C)C(C)(C)C	3257.2	Standard non polar	33892256
Estra-1,3,5(10),7-tetraene-3,17alpha-diol,2TBDMS,isomer #1	CC12CCC3C(=CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C43)C1CCC2O[Si](C)(C)C(C)(C)C	3101.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Estra-1,3,5(10),7-tetraene-3,17alpha-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-2590000000-fa4d14d9b4897541e850	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estra-1,3,5(10),7-tetraene-3,17alpha-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estra-1,3,5(10),7-tetraene-3,17alpha-diol 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 - Estra-1,3,5(10),7-tetraene-3,17alpha-diol 10V, Positive-QTOF	splash10-00di-0090000000-2fc6d69781b5f885ce9d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estra-1,3,5(10),7-tetraene-3,17alpha-diol 20V, Positive-QTOF	splash10-0udi-2590000000-db5fa62d86819f8cf511	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estra-1,3,5(10),7-tetraene-3,17alpha-diol 40V, Positive-QTOF	splash10-0002-2920000000-7718f79fbdc4adf13173	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estra-1,3,5(10),7-tetraene-3,17alpha-diol 10V, Negative-QTOF	splash10-014i-0090000000-a3d9c28ab975a7b818e3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estra-1,3,5(10),7-tetraene-3,17alpha-diol 20V, Negative-QTOF	splash10-014i-0090000000-e52cf05f567709cabd29	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estra-1,3,5(10),7-tetraene-3,17alpha-diol 40V, Negative-QTOF	splash10-066v-3690000000-f41d5c126d9b976edf4a	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

12075

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12595

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 Estra-1,3,5(10),7-tetraene-3,17alpha-diol (HMDB0244799)

MOL for HMDB0244799 (Estra-1,3,5(10),7-tetraene-3,17alpha-diol)

3D MOL for HMDB0244799 (Estra-1,3,5(10),7-tetraene-3,17alpha-diol)

3D SDF for HMDB0244799 (Estra-1,3,5(10),7-tetraene-3,17alpha-diol)

3D-SDF for HMDB0244799 (Estra-1,3,5(10),7-tetraene-3,17alpha-diol)

PDB for HMDB0244799 (Estra-1,3,5(10),7-tetraene-3,17alpha-diol)

3D PDB for HMDB0244799 (Estra-1,3,5(10),7-tetraene-3,17alpha-diol)

SMILES for HMDB0244799 (Estra-1,3,5(10),7-tetraene-3,17alpha-diol)

INCHI for HMDB0244799 (Estra-1,3,5(10),7-tetraene-3,17alpha-diol)

Structure for HMDB0244799 (Estra-1,3,5(10),7-tetraene-3,17alpha-diol)

3D Structure for HMDB0244799 (Estra-1,3,5(10),7-tetraene-3,17alpha-diol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra