Hmdb loader

Showing metabocard for Perfluoro(methylcyclohexane) (HMDB0256314)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:40:21 UTC
Update Date2021-09-26 23:11:53 UTC
HMDB IDHMDB0256314
Secondary Accession NumbersNone
Metabolite Identification
Common NamePerfluoro(methylcyclohexane)
Description1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(trifluoromethyl)cyclohexane belongs to the class of organic compounds known as cyclohexyl halides. These are organohalogen compounds containing a monocyclic cyclohexane moiety that is substituted at one or more positions by an halogen atom. Based on a literature review a significant number of articles have been published on 1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(trifluoromethyl)cyclohexane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Perfluoro(methylcyclohexane) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Perfluoro(methylcyclohexane) 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0256314 (Perfluoro(methylcyclohexane))

  Mrv1572004191602562D          

 21 21  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    0.8538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -0.0288    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.6996    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    1.5246    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245    0.8538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -1.1409    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -1.1409    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -0.0288    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -0.6996    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    2.2243    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658    1.0875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    2.1566    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0256314 (Perfluoro(methylcyclohexane))

HMDB0256314
     RDKit          3D
Perfluoro(methylcyclohexane)
 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.5639    0.5059    1.6840 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523    0.4697    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746    1.6533    0.0537 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043   -0.5262    0.2896 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557    0.1352   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253    0.1411   -1.8499 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442   -1.2349   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332   -1.8236   -1.6360 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -1.9950    0.1474 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -1.3761    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -2.6003    0.1750 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -1.4991    1.8351 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685   -0.3214    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747   -0.3642    1.4830 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049   -0.5071   -0.7336 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    1.0721    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489    1.8851   -0.2192 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143    1.5455    1.5224 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    1.2062   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922    1.1949   -1.9938 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063    2.4389   -0.5222 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 19  5  1  0
M  END
Download

3D SDF for HMDB0256314 (Perfluoro(methylcyclohexane))

  Mrv1572004191602562D          

 21 21  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    0.8538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -0.0288    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.6996    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    1.5246    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245    0.8538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -1.1409    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -1.1409    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -0.0288    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -0.6996    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    2.2243    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658    1.0875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    2.1566    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256314

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C7F14/c8-1(7(19,20)21)2(9,10)4(13,14)6(17,18)5(15,16)3(1,11)12

> <INCHI_KEY>
QIROQPWSJUXOJC-UHFFFAOYSA-N

> <FORMULA>
C7F14

> <MOLECULAR_WEIGHT>
350.055

> <EXACT_MASS>
349.977644282

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.23885679147592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(trifluoromethyl)cyclohexane

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
4.642835354333333

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
32.95010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perfluoromethylcyclohexane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0256314 (Perfluoro(methylcyclohexane))

HMDB0256314
     RDKit          3D
Perfluoro(methylcyclohexane)
 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.5639    0.5059    1.6840 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523    0.4697    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746    1.6533    0.0537 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043   -0.5262    0.2896 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557    0.1352   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253    0.1411   -1.8499 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442   -1.2349   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332   -1.8236   -1.6360 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -1.9950    0.1474 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -1.3761    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -2.6003    0.1750 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -1.4991    1.8351 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685   -0.3214    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747   -0.3642    1.4830 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049   -0.5071   -0.7336 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    1.0721    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489    1.8851   -0.2192 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143    1.5455    1.5224 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    1.2062   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922    1.1949   -1.9938 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063    2.4389   -0.5222 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 19  5  1  0
M  END
Download

PDB for HMDB0256314 (Perfluoro(methylcyclohexane))

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.483   2.846   0.000  0.00  0.00           C+0
HETATM    8  F   UNK     0       4.206   1.594   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0       2.057   3.670   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0       0.611   3.670   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       4.206  -0.054   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0       3.483  -1.306   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0      -0.816   2.846   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0      -1.539   1.594   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0       2.057  -2.130   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       0.611  -2.130   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0      -1.539  -0.054   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0      -0.816  -1.306   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0       4.300   4.152   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0       4.789   2.030   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0       2.494   4.026   0.000  0.00  0.00           F+0
CONECT    1    2    3    7    8                                             
CONECT    2    1    4    9   10                                             
CONECT    3    1    5   11   12                                             
CONECT    4    2    6   13   14                                             
CONECT    5    3    6   15   16                                             
CONECT    6    4    5   17   18                                             
CONECT    7    1   19   20   21                                             
CONECT    8    1                                                            
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3                                                            
CONECT   12    3                                                            
CONECT   13    4                                                            
CONECT   14    4                                                            
CONECT   15    5                                                            
CONECT   16    5                                                            
CONECT   17    6                                                            
CONECT   18    6                                                            
CONECT   19    7                                                            
CONECT   20    7                                                            
CONECT   21    7                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END
Download

3D PDB for HMDB0256314 (Perfluoro(methylcyclohexane))

COMPND    HMDB0256314
HETATM    1  F1  UNL     1      -1.564   0.506   1.684  1.00  0.00           F  
HETATM    2  C1  UNL     1      -2.052   0.470   0.403  1.00  0.00           C  
HETATM    3  F2  UNL     1      -2.675   1.653   0.054  1.00  0.00           F  
HETATM    4  F3  UNL     1      -3.004  -0.526   0.290  1.00  0.00           F  
HETATM    5  C2  UNL     1      -0.956   0.135  -0.614  1.00  0.00           C  
HETATM    6  F4  UNL     1      -1.625   0.141  -1.850  1.00  0.00           F  
HETATM    7  C3  UNL     1      -0.444  -1.235  -0.408  1.00  0.00           C  
HETATM    8  F5  UNL     1      -0.133  -1.824  -1.636  1.00  0.00           F  
HETATM    9  F6  UNL     1      -1.483  -1.995   0.147  1.00  0.00           F  
HETATM   10  C4  UNL     1       0.733  -1.376   0.485  1.00  0.00           C  
HETATM   11  F7  UNL     1       1.346  -2.600   0.175  1.00  0.00           F  
HETATM   12  F8  UNL     1       0.374  -1.499   1.835  1.00  0.00           F  
HETATM   13  C5  UNL     1       1.769  -0.321   0.345  1.00  0.00           C  
HETATM   14  F9  UNL     1       2.575  -0.364   1.483  1.00  0.00           F  
HETATM   15  F10 UNL     1       2.605  -0.507  -0.734  1.00  0.00           F  
HETATM   16  C6  UNL     1       1.209   1.072   0.253  1.00  0.00           C  
HETATM   17  F11 UNL     1       2.249   1.885  -0.219  1.00  0.00           F  
HETATM   18  F12 UNL     1       0.914   1.545   1.522  1.00  0.00           F  
HETATM   19  C7  UNL     1       0.077   1.206  -0.700  1.00  0.00           C  
HETATM   20  F13 UNL     1       0.592   1.195  -1.994  1.00  0.00           F  
HETATM   21  F14 UNL     1      -0.506   2.439  -0.522  1.00  0.00           F  
CONECT    1    2
CONECT    2    3    4    5
CONECT    5    6    7   19
CONECT    7    8    9   10
CONECT   10   11   12   13
CONECT   13   14   15   16
CONECT   16   17   18   19
CONECT   19   20   21
END
Download

SMILES for HMDB0256314 (Perfluoro(methylcyclohexane))

FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
Download

INCHI for HMDB0256314 (Perfluoro(methylcyclohexane))

InChI=1S/C7F14/c8-1(7(19,20)21)2(9,10)4(13,14)6(17,18)5(15,16)3(1,11)12
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
perfluoro(Methylcyclohexane)MeSH
PerfluoromethylcyclohexaneMeSH
Chemical FormulaC7F14
Average Molecular Weight350.055
Monoisotopic Molecular Weight349.977644282
IUPAC Name1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(trifluoromethyl)cyclohexane
Traditional Nameperfluoromethylcyclohexane
CAS Registry NumberNot Available
SMILES
FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChI Identifier
InChI=1S/C7F14/c8-1(7(19,20)21)2(9,10)4(13,14)6(17,18)5(15,16)3(1,11)12
InChI KeyQIROQPWSJUXOJC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexyl halides. These are organohalogen compounds containing a monocyclic cyclohexane moiety that is substituted at one or more positions by an halogen atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassCyclohexyl halides
Direct ParentCyclohexyl halides
Alternative Parents
Substituents
  • Cyclohexyl halide
  • Hydrocarbon derivative
  • Organofluoride
  • Alkyl fluoride
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.82ALOGPS
logP4.64ChemAxon
logS-3.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.95 m³·mol⁻¹ChemAxon
Polarizability14.24 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9260
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]