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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:38:38 UTC

Update Date

2021-09-26 23:04:17 UTC

HMDB ID

HMDB0251974

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Estrane

Description

Estrane belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton. Based on a literature review a significant number of articles have been published on Estrane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Estrane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Estrane 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

HMDB0251974
     RDKit          3D
Estrane
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.4359   -2.3706    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -1.0870    1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761   -0.3550    2.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855   -0.0861    1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263    0.3105    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190   -0.1950    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843    0.8775    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    1.9253   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481    1.4927   -1.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6309    1.4180   -1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    0.3649   -2.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117   -0.2040   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979   -0.5889   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898    0.6064    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    1.0804   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490    0.1116    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618   -0.5257    1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -1.4561    1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872   -2.7697    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708   -3.1162    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -2.2012    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513   -0.9696    3.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803    0.6495    2.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096   -1.0702    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3776    0.6988    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2231    1.3811   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457   -0.2090   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -0.7668   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291    1.3592    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126    2.8478   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801    2.2402   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734    0.4400   -2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    2.0780   -2.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    2.4479   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    0.7727   -3.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933   -0.4741   -2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953   -1.1608   -2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939    0.4372   -2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664   -0.8175   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497   -1.4628   -0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047    1.4284    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    0.4226    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304    2.0246    0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706   -0.6496   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228   -1.1019    1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029    0.3002    2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657   -2.4636    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -1.6143    2.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  6  2  1  0
 16  7  1  0
 18  2  1  0
 15 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
M  END


  Mrv1652309112111382D          

 18 21  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
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251974

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCCC1C1CCC3CCCCC3C1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3

> <INCHI_KEY>
GRXPVLPQNMUNNX-UHFFFAOYSA-N

> <FORMULA>
C18H30

> <MOLECULAR_WEIGHT>
246.438

> <EXACT_MASS>
246.234750966

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
31.944959764710056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane

> <ALOGPS_LOGP>
5.64

> <JCHEM_LOGP>
5.521239305

> <ALOGPS_LOGS>
-6.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
76.97109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0251974
     RDKit          3D
Estrane
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.4359   -2.3706    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -1.0870    1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761   -0.3550    2.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855   -0.0861    1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263    0.3105    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190   -0.1950    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843    0.8775    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    1.9253   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481    1.4927   -1.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6309    1.4180   -1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    0.3649   -2.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117   -0.2040   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979   -0.5889   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898    0.6064    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    1.0804   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490    0.1116    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618   -0.5257    1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -1.4561    1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872   -2.7697    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708   -3.1162    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -2.2012    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513   -0.9696    3.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803    0.6495    2.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096   -1.0702    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3776    0.6988    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2231    1.3811   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457   -0.2090   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -0.7668   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291    1.3592    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126    2.8478   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801    2.2402   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734    0.4400   -2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    2.0780   -2.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    2.4479   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    0.7727   -3.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933   -0.4741   -2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953   -1.1608   -2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939    0.4372   -2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664   -0.8175   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497   -1.4628   -0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047    1.4284    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    0.4226    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304    2.0246    0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706   -0.6496   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228   -1.1019    1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029    0.3002    2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657   -2.4636    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -1.6143    2.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  6  2  1  0
 16  7  1  0
 18  2  1  0
 15 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         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       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+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      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   18                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15    7   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17    2                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   42    0
END

COMPND    HMDB0251974
HETATM    1  C1  UNL     1      -2.436  -2.371   0.902  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.680  -1.087   1.273  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.576  -0.355   2.257  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.785  -0.086   1.348  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.126   0.311   0.066  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.719  -0.195   0.083  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.684   0.878   0.242  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.697   1.925  -0.803  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.148   1.493  -1.960  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.631   1.418  -1.588  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.233   0.365  -2.467  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.512  -0.204  -1.972  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.498  -0.589  -0.519  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.090   0.606   0.287  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.724   1.080  -0.117  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.649   0.112   0.213  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.762  -0.526   1.560  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.365  -1.456   1.794  1.00  0.00           C  
HETATM   19  H1  UNL     1      -2.987  -2.770   1.779  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.671  -3.116   0.602  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.083  -2.201   0.025  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.851  -0.970   3.111  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.180   0.650   2.513  1.00  0.00           H  
HETATM   24  H6  UNL     1      -4.310  -1.070   1.273  1.00  0.00           H  
HETATM   25  H7  UNL     1      -4.378   0.699   1.817  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.223   1.381  -0.130  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.646  -0.209  -0.789  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.451  -0.767  -0.849  1.00  0.00           H  
HETATM   29  H11 UNL     1      -0.729   1.359   1.251  1.00  0.00           H  
HETATM   30  H12 UNL     1      -0.213   2.848  -0.366  1.00  0.00           H  
HETATM   31  H13 UNL     1      -1.680   2.240  -1.151  1.00  0.00           H  
HETATM   32  H14 UNL     1      -0.173   0.440  -2.214  1.00  0.00           H  
HETATM   33  H15 UNL     1      -0.017   2.078  -2.874  1.00  0.00           H  
HETATM   34  H16 UNL     1       2.030   2.448  -1.806  1.00  0.00           H  
HETATM   35  H17 UNL     1       2.391   0.773  -3.477  1.00  0.00           H  
HETATM   36  H18 UNL     1       1.493  -0.474  -2.579  1.00  0.00           H  
HETATM   37  H19 UNL     1       3.695  -1.161  -2.545  1.00  0.00           H  
HETATM   38  H20 UNL     1       4.394   0.437  -2.232  1.00  0.00           H  
HETATM   39  H21 UNL     1       4.566  -0.818  -0.244  1.00  0.00           H  
HETATM   40  H22 UNL     1       2.850  -1.463  -0.394  1.00  0.00           H  
HETATM   41  H23 UNL     1       3.805   1.428   0.038  1.00  0.00           H  
HETATM   42  H24 UNL     1       3.078   0.423   1.368  1.00  0.00           H  
HETATM   43  H25 UNL     1       1.530   2.025   0.462  1.00  0.00           H  
HETATM   44  H26 UNL     1       0.571  -0.650  -0.603  1.00  0.00           H  
HETATM   45  H27 UNL     1       1.723  -1.102   1.694  1.00  0.00           H  
HETATM   46  H28 UNL     1       0.803   0.300   2.313  1.00  0.00           H  
HETATM   47  H29 UNL     1      -0.066  -2.464   1.381  1.00  0.00           H  
HETATM   48  H30 UNL     1      -0.448  -1.614   2.910  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    6   18
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28
CONECT    7    8   16   29
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   15   34
CONECT   11   12   35   36
CONECT   12   13   37   38
CONECT   13   14   39   40
CONECT   14   15   41   42
CONECT   15   16   43
CONECT   16   17   44
CONECT   17   18   45   46
CONECT   18   47   48
END

HMDB0251974
     RDKit          3D
Estrane
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.4359   -2.3706    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -1.0870    1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761   -0.3550    2.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855   -0.0861    1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263    0.3105    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190   -0.1950    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843    0.8775    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    1.9253   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481    1.4927   -1.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6309    1.4180   -1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    0.3649   -2.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117   -0.2040   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979   -0.5889   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898    0.6064    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    1.0804   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490    0.1116    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618   -0.5257    1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -1.4561    1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872   -2.7697    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708   -3.1162    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -2.2012    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513   -0.9696    3.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803    0.6495    2.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096   -1.0702    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3776    0.6988    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2231    1.3811   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457   -0.2090   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -0.7668   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291    1.3592    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126    2.8478   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801    2.2402   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734    0.4400   -2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    2.0780   -2.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    2.4479   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    0.7727   -3.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933   -0.4741   -2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953   -1.1608   -2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939    0.4372   -2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664   -0.8175   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497   -1.4628   -0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047    1.4284    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    0.4226    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304    2.0246    0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706   -0.6496   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228   -1.1019    1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029    0.3002    2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657   -2.4636    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -1.6143    2.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  6  2  1  0
 16  7  1  0
 18  2  1  0
 15 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₃₀

Average Molecular Weight

246.438

Monoisotopic Molecular Weight

246.234750966

IUPAC Name

15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane

Traditional Name

15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane

CAS Registry Number

Not Available

SMILES

CC12CCCC1C1CCC3CCCCC3C1CC2

InChI Identifier

InChI=1S/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3

InChI Key

GRXPVLPQNMUNNX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Estrane steroids

Direct Parent

Estrane steroids

Alternative Parents

Substituents

Estrane-skeleton
Polycyclic hydrocarbon
Saturated hydrocarbon
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 (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.64	ALOGPS
logP	5.52	ChemAxon
logS	-6.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	76.97 m³·mol⁻¹	ChemAxon
Polarizability	31.94 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M-2H]-	196.219	30932474
DeepCCS	[M+Na]+	171.283	30932474
AllCCS	[M+H]+	165.4	32859911
AllCCS	[M+H-H2O]+	161.9	32859911
AllCCS	[M+NH4]+	168.6	32859911
AllCCS	[M+Na]+	169.5	32859911
AllCCS	[M-H]-	172.0	32859911
AllCCS	[M+Na-2H]-	172.1	32859911
AllCCS	[M+HCOO]-	172.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	24.2171 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.29 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2886.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	842.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	305.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	459.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	620.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1005.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1056.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	181.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2062.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	587.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1880.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	732.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	572.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	761.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	679.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Estrane	CC12CCCC1C1CCC3CCCCC3C1CC2	2210.1	Standard polar	33892256
Estrane	CC12CCCC1C1CCC3CCCCC3C1CC2	1895.3	Standard non polar	33892256
Estrane	CC12CCCC1C1CCC3CCCCC3C1CC2	1963.8	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 - Estrane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0159-2490000000-95d23d2bd9a666fd7a35	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estrane 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 - Estrane 10V, Positive-QTOF	splash10-0002-0090000000-d0cbf42223ec55ddd538	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estrane 20V, Positive-QTOF	splash10-000b-3960000000-a32364e9ce3c5f71c303	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estrane 40V, Positive-QTOF	splash10-000t-9200000000-bd0a7f185fd0fd7dec59	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estrane 10V, Negative-QTOF	splash10-0002-0090000000-605870a30b89493fdc4f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estrane 20V, Negative-QTOF	splash10-0002-0090000000-605870a30b89493fdc4f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estrane 40V, Negative-QTOF	splash10-0002-0090000000-d2b49be90e86dbb2e6f7	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

11179505

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Estrane

METLIN ID

Not Available

PubChem Compound

12313694

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 Estrane (HMDB0251974)

MOL for HMDB0251974 (Estrane)

3D MOL for HMDB0251974 (Estrane)

3D SDF for HMDB0251974 (Estrane)

3D-SDF for HMDB0251974 (Estrane)

PDB for HMDB0251974 (Estrane)

3D PDB for HMDB0251974 (Estrane)

SMILES for HMDB0251974 (Estrane)

INCHI for HMDB0251974 (Estrane)

Structure for HMDB0251974 (Estrane)

3D Structure for HMDB0251974 (Estrane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra