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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:57:58 UTC

Update Date

2021-09-26 22:52:52 UTC

HMDB ID

HMDB0244836

Secondary Accession Numbers

None

Metabolite Identification

Common Name

19-Norandrostenedione

Description

CHEMBL309113 belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Based on a literature review very few articles have been published on CHEMBL309113. This compound has been identified in human blood as reported by (PMID: 31557052 ). 19-norandrostenedione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 19-Norandrostenedione 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

HMDB0244836
     RDKit          3D
19-Norandrostenedione
 44 47  0  0  0  0  0  0  0  0999 V2000
   -3.4738   -0.3880   -1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810    0.2486   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859    1.1359   -1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150    1.4577   -0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813    0.1229   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400    0.2933   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226    1.4874    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8018    1.7594    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5290    0.4995    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7761    0.5644    0.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8203   -0.7682    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714   -0.8884    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980   -2.1134    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -1.9477    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112   -0.5938    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614   -0.7793    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -0.8678    1.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320    0.0497    1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698    1.0572    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392    2.2635    0.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -0.8780   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920   -1.0970   -2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069    0.4253   -2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252    0.6239   -2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668    2.0685   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    2.0647   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837    2.0129    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006   -0.4579   -1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    0.4059   -1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169    2.3915    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    1.2843    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881    1.8905   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776    2.6270    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3443   -1.6007    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339   -2.6545   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474   -2.7836    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -2.1683    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -2.7276    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627    0.0192    1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -1.7813   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877   -1.9001    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555   -0.4255    2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    0.5283    2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457   -0.4601    1.1492 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  2  0
  9 11  1  0
 11 12  2  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
 18 19  1  0
 19 20  2  0
 16  2  1  0
 19  2  1  0
 15  5  1  0
 12  6  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
M  END


  Mrv1652309102123582D          

 20 23  0  0  0  0            999 V2000
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    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
  6  7  1  0  0  0  0
  2  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
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 20  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244836

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-16H,2-9H2,1H3

> <INCHI_KEY>
JRIZOGLBRPZBLQ-UHFFFAOYSA-N

> <FORMULA>
C18H24O2

> <MOLECULAR_WEIGHT>
272.388

> <EXACT_MASS>
272.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
31.409099376738887

> <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-6-ene-5,14-dione

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
3.628903883333334

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.193369890948418

> <JCHEM_PKA_STRONGEST_BASIC>
-4.727366915285105

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
79.13239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-dione

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0244836
     RDKit          3D
19-Norandrostenedione
 44 47  0  0  0  0  0  0  0  0999 V2000
   -3.4738   -0.3880   -1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810    0.2486   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859    1.1359   -1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150    1.4577   -0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813    0.1229   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400    0.2933   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226    1.4874    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8018    1.7594    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5290    0.4995    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7761    0.5644    0.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8203   -0.7682    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714   -0.8884    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980   -2.1134    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -1.9477    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112   -0.5938    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614   -0.7793    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -0.8678    1.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320    0.0497    1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698    1.0572    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392    2.2635    0.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -0.8780   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920   -1.0970   -2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069    0.4253   -2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252    0.6239   -2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668    2.0685   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    2.0647   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837    2.0129    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006   -0.4579   -1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    0.4059   -1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169    2.3915    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    1.2843    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881    1.8905   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776    2.6270    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3443   -1.6007    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339   -2.6545   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474   -2.7836    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -2.1683    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -2.7276    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627    0.0192    1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -1.7813   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877   -1.9001    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555   -0.4255    2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    0.5283    2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457   -0.4601    1.1492 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  2  0
  9 11  1  0
 11 12  2  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
 18 19  1  0
 19 20  2  0
 16  2  1  0
 19  2  1  0
 15  5  1  0
 12  6  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.882   3.020   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11                                                  
CONECT   11   10                                                            
CONECT   12    6   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    5   14                                                  
MASTER        0    0    0    0    0    0    0    0   20    0   46    0
END

COMPND    HMDB0244836
HETATM    1  C1  UNL     1      -3.474  -0.388  -1.433  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.381   0.249  -0.563  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.586   1.136  -1.441  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.215   1.458  -0.884  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.481   0.123  -0.703  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.940   0.293  -0.478  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.323   1.487   0.334  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.802   1.759   0.023  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.529   0.500   0.371  1.00  0.00           C  
HETATM   10  O1  UNL     1       5.776   0.564   0.498  1.00  0.00           O  
HETATM   11  C10 UNL     1       3.820  -0.768   0.557  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.571  -0.888   0.155  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.798  -2.113   0.304  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.388  -1.948   0.724  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.211  -0.594   0.414  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.661  -0.779   0.191  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.335  -0.868   1.568  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.532   0.050   1.497  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.070   1.057   0.484  1.00  0.00           C  
HETATM   20  O2  UNL     1      -3.239   2.263   0.540  1.00  0.00           O  
HETATM   21  H1  UNL     1      -4.244  -0.878  -0.838  1.00  0.00           H  
HETATM   22  H2  UNL     1      -2.992  -1.097  -2.166  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.907   0.425  -2.059  1.00  0.00           H  
HETATM   24  H4  UNL     1      -1.425   0.624  -2.413  1.00  0.00           H  
HETATM   25  H5  UNL     1      -2.167   2.068  -1.627  1.00  0.00           H  
HETATM   26  H6  UNL     1       0.312   2.065  -1.634  1.00  0.00           H  
HETATM   27  H7  UNL     1      -0.284   2.013   0.079  1.00  0.00           H  
HETATM   28  H8  UNL     1       0.301  -0.458  -1.644  1.00  0.00           H  
HETATM   29  H9  UNL     1       2.420   0.406  -1.495  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.717   2.392   0.134  1.00  0.00           H  
HETATM   31  H11 UNL     1       2.281   1.284   1.430  1.00  0.00           H  
HETATM   32  H12 UNL     1       3.888   1.890  -1.075  1.00  0.00           H  
HETATM   33  H13 UNL     1       4.178   2.627   0.569  1.00  0.00           H  
HETATM   34  H14 UNL     1       4.344  -1.601   1.032  1.00  0.00           H  
HETATM   35  H15 UNL     1       1.834  -2.655  -0.682  1.00  0.00           H  
HETATM   36  H16 UNL     1       2.347  -2.784   1.009  1.00  0.00           H  
HETATM   37  H17 UNL     1       0.278  -2.168   1.815  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.233  -2.728   0.214  1.00  0.00           H  
HETATM   39  H19 UNL     1      -0.063   0.019   1.352  1.00  0.00           H  
HETATM   40  H20 UNL     1      -1.858  -1.781  -0.292  1.00  0.00           H  
HETATM   41  H21 UNL     1      -2.588  -1.900   1.837  1.00  0.00           H  
HETATM   42  H22 UNL     1      -1.656  -0.425   2.348  1.00  0.00           H  
HETATM   43  H23 UNL     1      -3.764   0.528   2.454  1.00  0.00           H  
HETATM   44  H24 UNL     1      -4.446  -0.460   1.149  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   16   19
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   15   28
CONECT    6    7   12   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   10   11
CONECT   11   12   12   34
CONECT   12   13
CONECT   13   14   35   36
CONECT   14   15   37   38
CONECT   15   16   39
CONECT   16   17   40
CONECT   17   18   41   42
CONECT   18   19   43   44
CONECT   19   20   20
END

HMDB0244836
     RDKit          3D
19-Norandrostenedione
 44 47  0  0  0  0  0  0  0  0999 V2000
   -3.4738   -0.3880   -1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810    0.2486   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859    1.1359   -1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150    1.4577   -0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813    0.1229   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400    0.2933   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226    1.4874    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8018    1.7594    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5290    0.4995    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7761    0.5644    0.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8203   -0.7682    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714   -0.8884    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980   -2.1134    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -1.9477    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112   -0.5938    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614   -0.7793    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -0.8678    1.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320    0.0497    1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698    1.0572    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392    2.2635    0.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -0.8780   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920   -1.0970   -2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069    0.4253   -2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252    0.6239   -2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668    2.0685   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    2.0647   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837    2.0129    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006   -0.4579   -1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    0.4059   -1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169    2.3915    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    1.2843    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881    1.8905   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776    2.6270    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3443   -1.6007    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339   -2.6545   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474   -2.7836    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -2.1683    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -2.7276    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627    0.0192    1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -1.7813   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877   -1.9001    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555   -0.4255    2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    0.5283    2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457   -0.4601    1.1492 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  2  0
  9 11  1  0
 11 12  2  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
 18 19  1  0
 19 20  2  0
 16  2  1  0
 19  2  1  0
 15  5  1  0
 12  6  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₄O₂

Average Molecular Weight

272.388

Monoisotopic Molecular Weight

272.177630013

IUPAC Name

15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-dione

Traditional Name

15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-dione

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2=O

InChI Identifier

InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-16H,2-9H2,1H3

InChI Key

JRIZOGLBRPZBLQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Estrane steroids

Direct Parent

Estrogens and derivatives

Alternative Parents

Substituents

Estrogen-skeleton
Oxosteroid
17-oxosteroid
3-oxosteroid
3-oxo-delta-4-steroid
Delta-4-steroid
Cyclohexenone
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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)

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	2.53	ALOGPS
logP	3.63	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	19.19	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	79.13 m³·mol⁻¹	ChemAxon
Polarizability	31.41 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]-	198.582	30932474
DeepCCS	[M+Na]+	174.146	30932474
AllCCS	[M+H]+	168.6	32859911
AllCCS	[M+H-H2O]+	165.3	32859911
AllCCS	[M+NH4]+	171.7	32859911
AllCCS	[M+Na]+	172.6	32859911
AllCCS	[M-H]-	174.6	32859911
AllCCS	[M+Na-2H]-	174.4	32859911
AllCCS	[M+HCOO]-	174.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
19-Norandrostenedione	CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2=O	3242.6	Standard polar	33892256
19-Norandrostenedione	CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2=O	2496.2	Standard non polar	33892256
19-Norandrostenedione	CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2=O	2580.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
19-Norandrostenedione,1TMS,isomer #1	CC12CCC3C4CC=C(O[Si](C)(C)C)C=C4CCC3C1CCC2=O	2539.4	Semi standard non polar	33892256
19-Norandrostenedione,1TMS,isomer #1	CC12CCC3C4CC=C(O[Si](C)(C)C)C=C4CCC3C1CCC2=O	2497.0	Standard non polar	33892256
19-Norandrostenedione,1TMS,isomer #1	CC12CCC3C4CC=C(O[Si](C)(C)C)C=C4CCC3C1CCC2=O	2968.9	Standard polar	33892256
19-Norandrostenedione,1TMS,isomer #2	CC12CCC3C4CCC(=O)C=C4CCC3C1CC=C2O[Si](C)(C)C	2610.6	Semi standard non polar	33892256
19-Norandrostenedione,1TMS,isomer #2	CC12CCC3C4CCC(=O)C=C4CCC3C1CC=C2O[Si](C)(C)C	2397.8	Standard non polar	33892256
19-Norandrostenedione,1TMS,isomer #2	CC12CCC3C4CCC(=O)C=C4CCC3C1CC=C2O[Si](C)(C)C	2884.0	Standard polar	33892256
19-Norandrostenedione,2TMS,isomer #1	CC12CCC3C4CC=C(O[Si](C)(C)C)C=C4CCC3C1CC=C2O[Si](C)(C)C	2585.1	Semi standard non polar	33892256
19-Norandrostenedione,2TMS,isomer #1	CC12CCC3C4CC=C(O[Si](C)(C)C)C=C4CCC3C1CC=C2O[Si](C)(C)C	2565.1	Standard non polar	33892256
19-Norandrostenedione,2TMS,isomer #1	CC12CCC3C4CC=C(O[Si](C)(C)C)C=C4CCC3C1CC=C2O[Si](C)(C)C	2948.1	Standard polar	33892256
19-Norandrostenedione,1TBDMS,isomer #1	CC12CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2=O	2791.2	Semi standard non polar	33892256
19-Norandrostenedione,1TBDMS,isomer #1	CC12CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2=O	2746.2	Standard non polar	33892256
19-Norandrostenedione,1TBDMS,isomer #1	CC12CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2=O	3139.4	Standard polar	33892256
19-Norandrostenedione,1TBDMS,isomer #2	CC12CCC3C4CCC(=O)C=C4CCC3C1CC=C2O[Si](C)(C)C(C)(C)C	2866.2	Semi standard non polar	33892256
19-Norandrostenedione,1TBDMS,isomer #2	CC12CCC3C4CCC(=O)C=C4CCC3C1CC=C2O[Si](C)(C)C(C)(C)C	2581.8	Standard non polar	33892256
19-Norandrostenedione,1TBDMS,isomer #2	CC12CCC3C4CCC(=O)C=C4CCC3C1CC=C2O[Si](C)(C)C(C)(C)C	3061.2	Standard polar	33892256
19-Norandrostenedione,2TBDMS,isomer #1	CC12CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC=C2O[Si](C)(C)C(C)(C)C	3089.0	Semi standard non polar	33892256
19-Norandrostenedione,2TBDMS,isomer #1	CC12CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC=C2O[Si](C)(C)C(C)(C)C	2893.5	Standard non polar	33892256
19-Norandrostenedione,2TBDMS,isomer #1	CC12CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC=C2O[Si](C)(C)C(C)(C)C	3184.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Norandrostenedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-0690000000-9ede738f0f5c0ff73b79	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Norandrostenedione 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 - 19-Norandrostenedione 10V, Positive-QTOF	splash10-00di-0090000000-750614041de228655b5f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Norandrostenedione 20V, Positive-QTOF	splash10-0a4j-1690000000-4ac470280251556d4abd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Norandrostenedione 40V, Positive-QTOF	splash10-002e-3920000000-bb89009b7b9e29aec26f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Norandrostenedione 10V, Negative-QTOF	splash10-00di-0090000000-fb43b1971567fc332aa7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Norandrostenedione 20V, Negative-QTOF	splash10-00di-0090000000-fb43b1971567fc332aa7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Norandrostenedione 40V, Negative-QTOF	splash10-014l-1390000000-c96438b7485d74770c60	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

541559

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

623313

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 19-Norandrostenedione (HMDB0244836)

MOL for HMDB0244836 (19-Norandrostenedione)

3D MOL for HMDB0244836 (19-Norandrostenedione)

3D SDF for HMDB0244836 (19-Norandrostenedione)

3D-SDF for HMDB0244836 (19-Norandrostenedione)

PDB for HMDB0244836 (19-Norandrostenedione)

3D PDB for HMDB0244836 (19-Norandrostenedione)

SMILES for HMDB0244836 (19-Norandrostenedione)

INCHI for HMDB0244836 (19-Norandrostenedione)

Structure for HMDB0244836 (19-Norandrostenedione)

3D Structure for HMDB0244836 (19-Norandrostenedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra