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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:23:41 UTC

Update Date

2021-09-26 22:55:24 UTC

HMDB ID

HMDB0246369

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Androstene group

Description

Androstene group belongs to the class of organic compounds known as androstane steroids. These are steroids with a structure based on the 19-carbon androstane skeleton. Based on a literature review a significant number of articles have been published on Androstene group. This compound has been identified in human blood as reported by (PMID: 31557052 ). Androstene group is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Androstene group 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

HMDB0246369
     RDKit          3D
Androstene group
 49 52  0  0  0  0  0  0  0  0999 V2000
    2.2180   -1.2301    1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847   -0.7536    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -0.4906   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0581    0.8439    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    1.4753    0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234    0.6477   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    0.7254    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799    2.1553    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733    2.3024   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681    0.9502    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991    0.7775    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235   -0.5327    1.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025   -1.2485    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540   -1.4179   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584   -0.1084   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058    0.3793   -2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810   -0.1921   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317   -1.5980   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -1.6343   -0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147   -2.3426    1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872   -0.8637    2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -0.8915    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   -1.2645    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0066   -0.3438   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107    1.4898    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165    0.6742    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853    1.3919    1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738    2.5285    0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901    0.8538   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191    0.3839    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500    2.6200   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457    2.7066    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    2.6285   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    3.0367    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404    1.6263    1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138   -0.4516    1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005   -1.1394    1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689   -2.2775    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5457   -0.7751   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -1.9506   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692   -2.1092    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    0.9477   -2.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -0.5176   -2.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295    0.9809   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792    0.1103   -1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181   -1.8785    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -2.3286   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577   -2.6729   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -1.2230   -1.8431 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  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  6  2  1  0
 17  7  1  0
 19  2  1  0
 15 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
M  END

  Mrv1652309112101232D          

 19 22  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
    6.0489   -2.8566    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  2  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
 15 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246369

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCCC1C1CCC3=CCCCC3(C)C1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C19H30/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h6,15-17H,3-5,7-13H2,1-2H3

> <INCHI_KEY>
IATKKATWPOVYCC-UHFFFAOYSA-N

> <FORMULA>
C19H30

> <MOLECULAR_WEIGHT>
258.449

> <EXACT_MASS>
258.234750966

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
32.7488583197774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
5.415706943666668

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
82.2962

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.60e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0246369
     RDKit          3D
Androstene group
 49 52  0  0  0  0  0  0  0  0999 V2000
    2.2180   -1.2301    1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847   -0.7536    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -0.4906   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0581    0.8439    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    1.4753    0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234    0.6477   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    0.7254    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799    2.1553    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733    2.3024   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681    0.9502    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991    0.7775    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235   -0.5327    1.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025   -1.2485    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540   -1.4179   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584   -0.1084   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058    0.3793   -2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810   -0.1921   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317   -1.5980   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -1.6343   -0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147   -2.3426    1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872   -0.8637    2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -0.8915    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   -1.2645    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0066   -0.3438   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107    1.4898    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165    0.6742    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853    1.3919    1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738    2.5285    0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901    0.8538   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191    0.3839    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500    2.6200   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457    2.7066    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    2.6285   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    3.0367    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404    1.6263    1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138   -0.4516    1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005   -1.1394    1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689   -2.2775    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5457   -0.7751   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -1.9506   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692   -2.1092    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    0.9477   -2.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -0.5176   -2.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295    0.9809   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792    0.1103   -1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181   -1.8785    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -2.3286   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577   -2.6729   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -1.2230   -1.8431 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  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  6  2  1  0
 17  7  1  0
 19  2  1  0
 15 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  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
HETATM   19  C   UNK     0      11.291  -5.332   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   19                                             
CONECT   16   15    7   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17    2                                                       
CONECT   19   15                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   44    0
END

COMPND    HMDB0246369
HETATM    1  C1  UNL     1       2.218  -1.230   1.585  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.385  -0.754   0.178  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.846  -0.491  -0.062  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.058   0.844   0.653  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.699   1.475   0.809  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.823   0.648  -0.040  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.365   0.725   0.207  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.080   2.155   0.028  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.573   2.302  -0.070  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.168   0.950   0.133  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.999   0.777   1.128  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.624  -0.533   1.387  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.803  -1.249   0.077  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.454  -1.418  -0.590  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.758  -0.108  -0.832  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.206   0.379  -2.211  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.281  -0.192  -0.839  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.232  -1.598  -0.560  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.741  -1.634  -0.841  1.00  0.00           C  
HETATM   20  H1  UNL     1       2.215  -2.343   1.613  1.00  0.00           H  
HETATM   21  H2  UNL     1       3.087  -0.864   2.206  1.00  0.00           H  
HETATM   22  H3  UNL     1       1.319  -0.891   2.093  1.00  0.00           H  
HETATM   23  H4  UNL     1       4.489  -1.264   0.387  1.00  0.00           H  
HETATM   24  H5  UNL     1       4.007  -0.344  -1.145  1.00  0.00           H  
HETATM   25  H6  UNL     1       4.711   1.490   0.031  1.00  0.00           H  
HETATM   26  H7  UNL     1       4.517   0.674   1.654  1.00  0.00           H  
HETATM   27  H8  UNL     1       2.385   1.392   1.862  1.00  0.00           H  
HETATM   28  H9  UNL     1       2.674   2.529   0.431  1.00  0.00           H  
HETATM   29  H10 UNL     1       1.990   0.854  -1.139  1.00  0.00           H  
HETATM   30  H11 UNL     1       0.019   0.384   1.177  1.00  0.00           H  
HETATM   31  H12 UNL     1       0.450   2.620  -0.829  1.00  0.00           H  
HETATM   32  H13 UNL     1       0.246   2.707   0.936  1.00  0.00           H  
HETATM   33  H14 UNL     1      -1.786   2.629  -1.129  1.00  0.00           H  
HETATM   34  H15 UNL     1      -1.983   3.037   0.640  1.00  0.00           H  
HETATM   35  H16 UNL     1      -3.240   1.626   1.790  1.00  0.00           H  
HETATM   36  H17 UNL     1      -4.614  -0.452   1.884  1.00  0.00           H  
HETATM   37  H18 UNL     1      -2.901  -1.139   1.993  1.00  0.00           H  
HETATM   38  H19 UNL     1      -4.169  -2.277   0.310  1.00  0.00           H  
HETATM   39  H20 UNL     1      -4.546  -0.775  -0.580  1.00  0.00           H  
HETATM   40  H21 UNL     1      -2.628  -1.951  -1.553  1.00  0.00           H  
HETATM   41  H22 UNL     1      -1.869  -2.109   0.043  1.00  0.00           H  
HETATM   42  H23 UNL     1      -1.389   0.948  -2.702  1.00  0.00           H  
HETATM   43  H24 UNL     1      -2.380  -0.518  -2.835  1.00  0.00           H  
HETATM   44  H25 UNL     1      -3.129   0.981  -2.154  1.00  0.00           H  
HETATM   45  H26 UNL     1       0.179   0.110  -1.810  1.00  0.00           H  
HETATM   46  H27 UNL     1       0.118  -1.879   0.497  1.00  0.00           H  
HETATM   47  H28 UNL     1      -0.214  -2.329  -1.265  1.00  0.00           H  
HETATM   48  H29 UNL     1       2.058  -2.673  -0.701  1.00  0.00           H  
HETATM   49  H30 UNL     1       1.966  -1.223  -1.843  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    6   19
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29
CONECT    7    8   17   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   11   15
CONECT   11   12   35
CONECT   12   13   36   37
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16   17
CONECT   16   42   43   44
CONECT   17   18   45
CONECT   18   19   46   47
CONECT   19   48   49
END

HMDB0246369
     RDKit          3D
Androstene group
 49 52  0  0  0  0  0  0  0  0999 V2000
    2.2180   -1.2301    1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847   -0.7536    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -0.4906   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0581    0.8439    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    1.4753    0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234    0.6477   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    0.7254    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799    2.1553    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733    2.3024   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681    0.9502    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991    0.7775    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235   -0.5327    1.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025   -1.2485    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540   -1.4179   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584   -0.1084   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058    0.3793   -2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810   -0.1921   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317   -1.5980   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -1.6343   -0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147   -2.3426    1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872   -0.8637    2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -0.8915    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   -1.2645    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0066   -0.3438   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107    1.4898    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165    0.6742    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853    1.3919    1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738    2.5285    0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901    0.8538   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191    0.3839    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500    2.6200   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457    2.7066    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    2.6285   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    3.0367    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404    1.6263    1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138   -0.4516    1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005   -1.1394    1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689   -2.2775    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5457   -0.7751   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -1.9506   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692   -2.1092    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    0.9477   -2.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -0.5176   -2.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295    0.9809   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792    0.1103   -1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181   -1.8785    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -2.3286   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577   -2.6729   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -1.2230   -1.8431 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  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  6  2  1  0
 17  7  1  0
 19  2  1  0
 15 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₃₀

Average Molecular Weight

258.449

Monoisotopic Molecular Weight

258.234750966

IUPAC Name

2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene

Traditional Name

2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene

CAS Registry Number

Not Available

SMILES

CC12CCCC1C1CCC3=CCCCC3(C)C1CC2

InChI Identifier

InChI=1S/C19H30/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h6,15-17H,3-5,7-13H2,1-2H3

InChI Key

IATKKATWPOVYCC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as androstane steroids. These are steroids with a structure based on the 19-carbon androstane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Androstane steroids

Direct Parent

Androstane steroids

Alternative Parents

Substituents

Androstane-skeleton
Delta-4-steroid
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	5.71	ALOGPS
logP	5.42	ChemAxon
logS	-6.4	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	82.3 m³·mol⁻¹	ChemAxon
Polarizability	32.75 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]-	198.262	30932474
DeepCCS	[M+Na]+	173.303	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Androstene group	CC12CCCC1C1CCC3=CCCCC3(C)C1CC2	2395.1	Standard polar	33892256
Androstene group	CC12CCCC1C1CCC3=CCCCC3(C)C1CC2	2095.8	Standard non polar	33892256
Androstene group	CC12CCCC1C1CCC3=CCCCC3(C)C1CC2	2026.9	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 - Androstene group GC-MS (Non-derivatized) - 70eV, Positive	splash10-0036-1490000000-90a77a83763e9bcf2b5c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androstene group 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 - Androstene group 10V, Positive-QTOF	splash10-0a4i-0090000000-cb1353a14f2abc7f0299	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androstene group 20V, Positive-QTOF	splash10-0a4j-4980000000-abb26542fbe44ae31e6e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androstene group 40V, Positive-QTOF	splash10-00o4-9410000000-79e1a5a972141be9694b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androstene group 10V, Negative-QTOF	splash10-0a4i-0090000000-241acb3b12761669dc0d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androstene group 20V, Negative-QTOF	splash10-0a4i-0090000000-241acb3b12761669dc0d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androstene group 40V, Negative-QTOF	splash10-0a4i-0090000000-1400a0123d85c412a01d	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

13307010

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18618189

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 Androstene group (HMDB0246369)

MOL for HMDB0246369 (Androstene group)

3D MOL for HMDB0246369 (Androstene group)

3D SDF for HMDB0246369 (Androstene group)

3D-SDF for HMDB0246369 (Androstene group)

PDB for HMDB0246369 (Androstene group)

3D PDB for HMDB0246369 (Androstene group)

SMILES for HMDB0246369 (Androstene group)

INCHI for HMDB0246369 (Androstene group)

Structure for HMDB0246369 (Androstene group)

3D Structure for HMDB0246369 (Androstene group)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra