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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:43:11 UTC

Update Date

2021-09-26 23:18:08 UTC

HMDB ID

HMDB0260170

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(8R,9R,10S,13S,14S)-13-Methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

Description

(8R,9R,10S,13S,14S)-13-Methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene 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 very few articles have been published on (8R,9R,10S,13S,14S)-13-Methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene. This compound has been identified in human blood as reported by (PMID: 31557052 ). (8r,9r,10s,13s,14s)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (8R,9R,10S,13S,14S)-13-Methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene 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

HMDB0260170
     RDKit          3D
(8R,9R,10S,13S,14S)-13-Methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahyd...
 46 49  0  0  0  0  0  0  0  0999 V2000
    2.9542    0.2144   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316    0.6274    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889    0.5859    1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257   -0.9204    1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400   -1.5928    0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017   -0.4496    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -0.6078    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824   -0.9803   -1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567   -1.4264   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703   -0.1522   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357   -0.4511   -1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6145    0.1120    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906    0.3200    1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6359   -0.0715    1.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785    0.6185    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466    0.7413    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601    1.8598   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130    1.9155    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -0.2694   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324   -0.4640   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786    1.1244   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203    0.9419    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3722    1.1109    0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816   -1.1720    2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082   -1.2528    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -2.0581   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405   -2.3493    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.1249    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988   -1.3184    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653   -0.0856   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150   -1.8037   -1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743   -2.1783   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425   -1.7733   -2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500    0.4695   -1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011   -1.5635   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260   -0.1058   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6674    0.3911   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6303    0.7290    2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    0.2589    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090   -1.1674    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235    1.6485    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268    0.9401    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987    2.8098    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0216    1.8830   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975    2.4559    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915    2.5807   -0.6956 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  2  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
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  4 24  1  0
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  5 26  1  0
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  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
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
M  END

  Mrv1652309122101432D          

 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  2  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>
HMDB0260170

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCCC1C1CCC3CC=CCC3C1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C18H28/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h2-3,13-17H,4-12H2,1H3

> <INCHI_KEY>
PYCWBAXKYULXIH-UHFFFAOYSA-N

> <FORMULA>
C18H28

> <MOLECULAR_WEIGHT>
244.422

> <EXACT_MASS>
244.219100902

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
31.196985854532926

> <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}]heptadec-4-ene

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
5.159317648333333

> <ALOGPS_LOGS>
-6.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
78.0877

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-ene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0260170
     RDKit          3D
(8R,9R,10S,13S,14S)-13-Methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahyd...
 46 49  0  0  0  0  0  0  0  0999 V2000
    2.9542    0.2144   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316    0.6274    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889    0.5859    1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257   -0.9204    1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400   -1.5928    0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017   -0.4496    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -0.6078    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824   -0.9803   -1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567   -1.4264   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703   -0.1522   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357   -0.4511   -1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6145    0.1120    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906    0.3200    1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6359   -0.0715    1.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785    0.6185    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466    0.7413    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601    1.8598   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130    1.9155    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -0.2694   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324   -0.4640   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786    1.1244   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203    0.9419    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3722    1.1109    0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816   -1.1720    2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082   -1.2528    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -2.0581   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405   -2.3493    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.1249    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988   -1.3184    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653   -0.0856   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150   -1.8037   -1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743   -2.1783   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425   -1.7733   -2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500    0.4695   -1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011   -1.5635   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260   -0.1058   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6674    0.3911   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6303    0.7290    2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    0.2589    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090   -1.1674    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235    1.6485    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268    0.9401    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987    2.8098    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0216    1.8830   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975    2.4559    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915    2.5807   -0.6956 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  2  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
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-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    HMDB0260170
HETATM    1  C1  UNL     1       2.954   0.214  -1.194  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.332   0.627   0.092  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.489   0.586   1.112  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.726  -0.920   1.227  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.440  -1.593   0.719  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.502  -0.450   0.754  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.149  -0.608   0.271  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.082  -0.980  -1.140  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.557  -1.426  -1.211  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.370  -0.152  -1.010  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.836  -0.451  -1.028  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.614   0.112   0.079  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.091   0.320   1.282  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.636  -0.072   1.404  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.978   0.618   0.195  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.547   0.741   0.498  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.160   1.860  -0.216  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.613   1.916   0.082  1.00  0.00           C  
HETATM   19  H1  UNL     1       2.318  -0.269  -1.919  1.00  0.00           H  
HETATM   20  H2  UNL     1       3.832  -0.464  -1.032  1.00  0.00           H  
HETATM   21  H3  UNL     1       3.379   1.124  -1.669  1.00  0.00           H  
HETATM   22  H4  UNL     1       3.120   0.942   2.076  1.00  0.00           H  
HETATM   23  H5  UNL     1       4.372   1.111   0.725  1.00  0.00           H  
HETATM   24  H6  UNL     1       3.882  -1.172   2.311  1.00  0.00           H  
HETATM   25  H7  UNL     1       4.608  -1.253   0.683  1.00  0.00           H  
HETATM   26  H8  UNL     1       2.588  -2.058  -0.256  1.00  0.00           H  
HETATM   27  H9  UNL     1       2.141  -2.349   1.489  1.00  0.00           H  
HETATM   28  H10 UNL     1       1.436  -0.125   1.840  1.00  0.00           H  
HETATM   29  H11 UNL     1      -0.399  -1.318   0.925  1.00  0.00           H  
HETATM   30  H12 UNL     1      -0.065  -0.086  -1.832  1.00  0.00           H  
HETATM   31  H13 UNL     1       0.515  -1.804  -1.532  1.00  0.00           H  
HETATM   32  H14 UNL     1      -1.774  -2.178  -0.446  1.00  0.00           H  
HETATM   33  H15 UNL     1      -1.742  -1.773  -2.245  1.00  0.00           H  
HETATM   34  H16 UNL     1      -2.150   0.469  -1.925  1.00  0.00           H  
HETATM   35  H17 UNL     1      -4.001  -1.563  -1.007  1.00  0.00           H  
HETATM   36  H18 UNL     1      -4.326  -0.106  -1.978  1.00  0.00           H  
HETATM   37  H19 UNL     1      -5.667   0.391  -0.026  1.00  0.00           H  
HETATM   38  H20 UNL     1      -4.630   0.729   2.113  1.00  0.00           H  
HETATM   39  H21 UNL     1      -2.198   0.259   2.344  1.00  0.00           H  
HETATM   40  H22 UNL     1      -2.609  -1.167   1.252  1.00  0.00           H  
HETATM   41  H23 UNL     1      -2.424   1.648   0.078  1.00  0.00           H  
HETATM   42  H24 UNL     1      -0.427   0.940   1.596  1.00  0.00           H  
HETATM   43  H25 UNL     1      -0.299   2.810   0.181  1.00  0.00           H  
HETATM   44  H26 UNL     1      -0.022   1.883  -1.303  1.00  0.00           H  
HETATM   45  H27 UNL     1       1.798   2.456   1.048  1.00  0.00           H  
HETATM   46  H28 UNL     1       2.091   2.581  -0.696  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   13   37
CONECT   13   14   38
CONECT   14   15   39   40
CONECT   15   16   41
CONECT   16   17   42
CONECT   17   18   43   44
CONECT   18   45   46
END

HMDB0260170
     RDKit          3D
(8R,9R,10S,13S,14S)-13-Methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahyd...
 46 49  0  0  0  0  0  0  0  0999 V2000
    2.9542    0.2144   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316    0.6274    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889    0.5859    1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257   -0.9204    1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400   -1.5928    0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017   -0.4496    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -0.6078    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824   -0.9803   -1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567   -1.4264   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703   -0.1522   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357   -0.4511   -1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6145    0.1120    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906    0.3200    1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6359   -0.0715    1.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785    0.6185    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466    0.7413    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601    1.8598   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130    1.9155    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -0.2694   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324   -0.4640   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786    1.1244   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203    0.9419    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3722    1.1109    0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816   -1.1720    2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082   -1.2528    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -2.0581   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405   -2.3493    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.1249    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988   -1.3184    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653   -0.0856   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150   -1.8037   -1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743   -2.1783   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425   -1.7733   -2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500    0.4695   -1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011   -1.5635   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260   -0.1058   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6674    0.3911   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6303    0.7290    2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    0.2589    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090   -1.1674    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235    1.6485    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268    0.9401    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987    2.8098    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0216    1.8830   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975    2.4559    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915    2.5807   -0.6956 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  2  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
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₈

Average Molecular Weight

244.422

Monoisotopic Molecular Weight

244.219100902

IUPAC Name

15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-ene

Traditional Name

15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-ene

CAS Registry Number

Not Available

SMILES

CC12CCCC1C1CCC3CC=CCC3C1CC2

InChI Identifier

InChI=1S/C18H28/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h2-3,13-17H,4-12H2,1H3

InChI Key

PYCWBAXKYULXIH-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
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 (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	5.97	ALOGPS
logP	5.16	ChemAxon
logS	-6.7	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	78.09 m³·mol⁻¹	ChemAxon
Polarizability	31.2 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
AllCCS	[M+H]+	163.832	32859911
AllCCS	[M+H-H2O]+	160.286	32859911
AllCCS	[M+Na]+	168.072	32859911
AllCCS	[M+NH4]+	167.124	32859911
AllCCS	[M-H]-	171.194	32859911
AllCCS	[M+Na-2H]-	171.226	32859911
AllCCS	[M+HCOO]-	171.387	32859911
DeepCCS	[M-2H]-	192.208	30932474
DeepCCS	[M+Na]+	167.405	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(8R,9R,10S,13S,14S)-13-Methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene	CC12CCCC1C1CCC3CC=CCC3C1CC2	2205.1	Standard polar	33892256
(8R,9R,10S,13S,14S)-13-Methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene	CC12CCCC1C1CCC3CC=CCC3C1CC2	1978.8	Standard non polar	33892256
(8R,9R,10S,13S,14S)-13-Methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene	CC12CCCC1C1CCC3CC=CCC3C1CC2	1978.3	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 - (8R,9R,10S,13S,14S)-13-Methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene GC-MS (Non-derivatized) - 70eV, Positive	splash10-016r-3690000000-e3e6b7d2b3647a02b591	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8R,9R,10S,13S,14S)-13-Methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21842182

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 (8R,9R,10S,13S,14S)-13-Methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (HMDB0260170)

MOL for HMDB0260170 ((8R,9R,10S,13S,14S)-13-Methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene)

3D MOL for HMDB0260170 ((8R,9R,10S,13S,14S)-13-Methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene)

3D SDF for HMDB0260170 ((8R,9R,10S,13S,14S)-13-Methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene)

3D-SDF for HMDB0260170 ((8R,9R,10S,13S,14S)-13-Methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene)

PDB for HMDB0260170 ((8R,9R,10S,13S,14S)-13-Methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene)

3D PDB for HMDB0260170 ((8R,9R,10S,13S,14S)-13-Methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene)

SMILES for HMDB0260170 ((8R,9R,10S,13S,14S)-13-Methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene)

INCHI for HMDB0260170 ((8R,9R,10S,13S,14S)-13-Methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene)

Structure for HMDB0260170 ((8R,9R,10S,13S,14S)-13-Methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene)

3D Structure for HMDB0260170 ((8R,9R,10S,13S,14S)-13-Methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra