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Showing metabocard for 3,4,4',5-Tetrachlorobiphenyl (HMDB0246039)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:04:52 UTC
Update Date2021-09-26 22:54:52 UTC
HMDB IDHMDB0246039
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,4,4',5-Tetrachlorobiphenyl
Description3,4,4',5-Tetrachlorobiphenyl, also known as PCB 81, belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety. 3,4,4',5-Tetrachlorobiphenyl is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. 3,4,4',5-Tetrachlorobiphenyl is formally rated as a carcinogen (by IARC 1) and is also a potentially toxic compound. Based on a literature review very few articles have been published on 3,4,4',5-Tetrachlorobiphenyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,4,4',5-tetrachlorobiphenyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,4,4',5-Tetrachlorobiphenyl 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246039 (3,4,4',5-Tetrachlorobiphenyl)

  Mrv0541 02241204252D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
M  END
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3D MOL for HMDB0246039 (3,4,4',5-Tetrachlorobiphenyl)

HMDB0246039
     RDKit          3D
3,4,4',5-Tetrachlorobiphenyl
 22 23  0  0  0  0  0  0  0  0999 V2000
   -5.2684   -0.4245    0.5047 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273   -0.2898    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932   -0.4952   -0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129   -0.3777   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470   -0.0541    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    0.0578   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470   -0.2534    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276   -0.1395    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728   -0.5445    2.1766 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4845    0.2807   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184    0.4140   -0.5438 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    0.5924   -1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873    1.1347   -2.9495 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    0.4796   -1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075    0.1452    1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844    0.0329    1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686   -0.7445   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329   -0.5426   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -0.5860    1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5844    0.7209   -2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220    0.3993    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853    0.1941    2.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  5 15  1  0
 15 16  2  0
 16  2  1  0
 14  6  1  0
  3 17  1  0
  4 18  1  0
  7 19  1  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
M  END
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3D SDF for HMDB0246039 (3,4,4',5-Tetrachlorobiphenyl)

  Mrv0541 02241204252D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246039

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=C(C=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-9-3-1-7(2-4-9)8-5-10(14)12(16)11(15)6-8/h1-6H

> <INCHI_KEY>
BHWVLZJTVIYLIV-UHFFFAOYSA-N

> <FORMULA>
C12H6Cl4

> <MOLECULAR_WEIGHT>
291.988

> <EXACT_MASS>
289.92236102

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.15810690567328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-trichloro-5-(4-chlorophenyl)benzene

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.41340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trichloro-5-(4-chlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0246039 (3,4,4',5-Tetrachlorobiphenyl)

HMDB0246039
     RDKit          3D
3,4,4',5-Tetrachlorobiphenyl
 22 23  0  0  0  0  0  0  0  0999 V2000
   -5.2684   -0.4245    0.5047 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273   -0.2898    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932   -0.4952   -0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129   -0.3777   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470   -0.0541    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    0.0578   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470   -0.2534    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276   -0.1395    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728   -0.5445    2.1766 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4845    0.2807   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184    0.4140   -0.5438 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    0.5924   -1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873    1.1347   -2.9495 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    0.4796   -1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075    0.1452    1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844    0.0329    1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686   -0.7445   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329   -0.5426   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -0.5860    1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5844    0.7209   -2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220    0.3993    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853    0.1941    2.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  5 15  1  0
 15 16  2  0
 16  2  1  0
 14  6  1  0
  3 17  1  0
  4 18  1  0
  7 19  1  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
M  END
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PDB for HMDB0246039 (3,4,4',5-Tetrachlorobiphenyl)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Cl   UNK     0       1.334  -0.770   0.000  0.00  0.00          Cl+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  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       4.001 -10.010   0.000  0.00  0.00          Cl+0
HETATM   12  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       1.334 -11.550   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0      -1.334 -10.010   0.000  0.00  0.00          Cl+0
HETATM   16  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    8                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0246039 (3,4,4',5-Tetrachlorobiphenyl)

COMPND    HMDB0246039
HETATM    1 CL1  UNL     1      -5.268  -0.424   0.505  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -3.527  -0.290   0.318  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.893  -0.495  -0.889  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.513  -0.378  -0.990  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.747  -0.054   0.111  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.698   0.058  -0.043  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.547  -0.253   0.997  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.928  -0.139   0.829  1.00  0.00           C  
HETATM    9 CL2  UNL     1       3.973  -0.545   2.177  1.00  0.00          CL  
HETATM   10  C8  UNL     1       3.485   0.281  -0.362  1.00  0.00           C  
HETATM   11 CL3  UNL     1       5.218   0.414  -0.544  1.00  0.00          CL  
HETATM   12  C9  UNL     1       2.638   0.592  -1.404  1.00  0.00           C  
HETATM   13 CL4  UNL     1       3.287   1.135  -2.950  1.00  0.00          CL  
HETATM   14  C10 UNL     1       1.277   0.480  -1.237  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.408   0.145   1.303  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.784   0.033   1.425  1.00  0.00           C  
HETATM   17  H1  UNL     1      -3.469  -0.744  -1.744  1.00  0.00           H  
HETATM   18  H2  UNL     1      -1.033  -0.543  -1.945  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.114  -0.586   1.941  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.584   0.721  -2.048  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.822   0.399   2.175  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.285   0.194   2.374  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   16
CONECT    3    4   17
CONECT    4    5    5   18
CONECT    5    6   15
CONECT    6    7    7   14
CONECT    7    8   19
CONECT    8    9   10   10
CONECT   10   11   12
CONECT   12   13   14   14
CONECT   14   20
CONECT   15   16   16   21
CONECT   16   22
END
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SMILES for HMDB0246039 (3,4,4',5-Tetrachlorobiphenyl)

ClC1=CC=C(C=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1
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INCHI for HMDB0246039 (3,4,4',5-Tetrachlorobiphenyl)

InChI=1S/C12H6Cl4/c13-9-3-1-7(2-4-9)8-5-10(14)12(16)11(15)6-8/h1-6H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
PCB 81Kegg
Chemical FormulaC12H6Cl4
Average Molecular Weight291.988
Monoisotopic Molecular Weight289.92236102
IUPAC Name1,2,3-trichloro-5-(4-chlorophenyl)benzene
Traditional Name1,2,3-trichloro-5-(4-chlorophenyl)benzene
CAS Registry NumberNot Available
SMILES
ClC1=CC=C(C=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1
InChI Identifier
InChI=1S/C12H6Cl4/c13-9-3-1-7(2-4-9)8-5-10(14)12(16)11(15)6-8/h1-6H
InChI KeyBHWVLZJTVIYLIV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentPolychlorinated biphenyls
Alternative Parents
Substituents
  • Polychlorinated biphenyl
  • Halobenzene
  • Chlorobenzene
  • Aryl halide
  • Aryl chloride
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP6.22ALOGPS
logP6.04ChemAxon
logS-6.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity70.41 m³·mol⁻¹ChemAxon
Polarizability27.16 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
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 ID46264
KEGG Compound IDC18114
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound51043
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 ]