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Showing metabocard for Diphenoquinone (HMDB0251447)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:48:24 UTC
Update Date2021-09-26 23:03:27 UTC
HMDB IDHMDB0251447
Secondary Accession NumbersNone
Metabolite Identification
Common NameDiphenoquinone
Description[1,1'-bi(cyclohexylidene)]-2,2',5,5'-tetraene-4,4'-dione belongs to the class of organic compounds known as p-quinomethanes. These are organic compounds containing a benzene ring conjugated to a methylidene group and a ketone at carbon atoms 1 and 4, respectively. Based on a literature review very few articles have been published on [1,1'-bi(cyclohexylidene)]-2,2',5,5'-tetraene-4,4'-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diphenoquinone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diphenoquinone 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 HMDB0251447 (Diphenoquinone)


  Mrv1652309112110482D          

 14 15  0  0  0  0            999 V2000
    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
    0.7145   -3.7125    0.0000 O   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   -1.2375    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
    0.0000    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
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3D MOL for HMDB0251447 (Diphenoquinone)

HMDB0251447
     RDKit          3D
Diphenoquinone
 22 23  0  0  0  0  0  0  0  0999 V2000
    4.6822    0.8021   -0.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355    0.6113   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144   -0.7450   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -0.9508   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6401    0.1367    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716   -0.0851    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327    0.9823    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513    0.7346    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182   -0.6304    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434   -0.8444    0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798   -1.7294    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722   -1.4488    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723    1.4858    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856    1.7012   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5975   -1.6065   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050   -1.9855   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073    2.0121    0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6244    1.5765    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -2.7428    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368   -2.3372   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626    2.3540    0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013    2.7092   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  2  0
 14  2  1  0
 12  6  1  0
  3 15  1  0
  4 16  1  0
  7 17  1  0
  8 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
M  END
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3D SDF for HMDB0251447 (Diphenoquinone)


  Mrv1652309112110482D          

 14 15  0  0  0  0            999 V2000
    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
    0.7145   -3.7125    0.0000 O   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   -1.2375    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
    0.0000    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251447

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1C=CC(C=C1)=C1C=CC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H

> <INCHI_KEY>
DDTHMESPCBONDT-UHFFFAOYSA-N

> <FORMULA>
C12H8O2

> <MOLECULAR_WEIGHT>
184.194

> <EXACT_MASS>
184.052429498

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
18.886347533943905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1,1'-bi(cyclohexylidene)]-2,2',5,5'-tetraene-4,4'-dione

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.739620142

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.672256920377361

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
59.544399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[1,1'-bi(cyclohexylidene)]-2,2',5,5'-tetraene-4,4'-dione

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0251447 (Diphenoquinone)

HMDB0251447
     RDKit          3D
Diphenoquinone
 22 23  0  0  0  0  0  0  0  0999 V2000
    4.6822    0.8021   -0.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355    0.6113   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144   -0.7450   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -0.9508   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6401    0.1367    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716   -0.0851    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327    0.9823    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513    0.7346    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182   -0.6304    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434   -0.8444    0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798   -1.7294    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722   -1.4488    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723    1.4858    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856    1.7012   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5975   -1.6065   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050   -1.9855   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073    2.0121    0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6244    1.5765    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -2.7428    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368   -2.3372   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626    2.3540    0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013    2.7092   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  2  0
 14  2  1  0
 12  6  1  0
  3 15  1  0
  4 16  1  0
  7 17  1  0
  8 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
M  END
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PDB for HMDB0251447 (Diphenoquinone)

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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    1    8                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    8                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0251447 (Diphenoquinone)

COMPND    HMDB0251447
HETATM    1  O1  UNL     1       4.682   0.802  -0.310  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.436   0.611  -0.212  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.914  -0.745  -0.225  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.597  -0.951  -0.122  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.640   0.137   0.005  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.672  -0.085   0.107  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.633   0.982   0.233  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.951   0.735   0.335  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.418  -0.630   0.317  1.00  0.00           C  
HETATM   10  O2  UNL     1      -4.643  -0.844   0.411  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.480  -1.729   0.190  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.172  -1.449   0.091  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.172   1.486   0.017  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.486   1.701  -0.085  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.597  -1.606  -0.320  1.00  0.00           H  
HETATM   16  H2  UNL     1       1.305  -1.985  -0.142  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.307   2.012   0.249  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.624   1.577   0.427  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.855  -2.743   0.179  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.537  -2.337  -0.000  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.563   2.354   0.105  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.901   2.709  -0.078  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   14
CONECT    3    4    4   15
CONECT    4    5   16
CONECT    5    6    6   13
CONECT    6    7   12
CONECT    7    8    8   17
CONECT    8    9   18
CONECT    9   10   10   11
CONECT   11   12   12   19
CONECT   12   20
CONECT   13   14   14   21
CONECT   14   22
END
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SMILES for HMDB0251447 (Diphenoquinone)

O=C1C=CC(C=C1)=C1C=CC(=O)C=C1
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INCHI for HMDB0251447 (Diphenoquinone)

InChI=1S/C12H8O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC12H8O2
Average Molecular Weight184.194
Monoisotopic Molecular Weight184.052429498
IUPAC Name[1,1'-bi(cyclohexylidene)]-2,2',5,5'-tetraene-4,4'-dione
Traditional Name[1,1'-bi(cyclohexylidene)]-2,2',5,5'-tetraene-4,4'-dione
CAS Registry NumberNot Available
SMILES
O=C1C=CC(C=C1)=C1C=CC(=O)C=C1
InChI Identifier
InChI=1S/C12H8O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H
InChI KeyDDTHMESPCBONDT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-quinomethanes. These are organic compounds containing a benzene ring conjugated to a methylidene group and a ketone at carbon atoms 1 and 4, respectively.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentP-quinomethanes
Alternative Parents
Substituents
  • P-quinomethane
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP1ALOGPS
logP1.74ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity59.54 m³·mol⁻¹ChemAxon
Polarizability18.89 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+146.12530932474
DeepCCS[M-H]-143.73430932474
DeepCCS[M-2H]-177.76130932474
DeepCCS[M+Na]+152.4630932474
AllCCS[M+H]+140.832859911
AllCCS[M+H-H2O]+136.432859911
AllCCS[M+NH4]+145.032859911
AllCCS[M+Na]+146.232859911
AllCCS[M-H]-142.232859911
AllCCS[M+Na-2H]-142.432859911
AllCCS[M+HCOO]-142.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DiphenoquinoneO=C1C=CC(C=C1)=C1C=CC(=O)C=C12918.7Standard polar33892256
DiphenoquinoneO=C1C=CC(C=C1)=C1C=CC(=O)C=C11903.9Standard non polar33892256
DiphenoquinoneO=C1C=CC(C=C1)=C1C=CC(=O)C=C12354.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Diphenoquinone GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-2900000000-7b941bd3a4b511e615d32021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diphenoquinone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenoquinone 10V, Positive-QTOFsplash10-000i-0900000000-c3f4267d24093c4cdb842021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenoquinone 20V, Positive-QTOFsplash10-000i-0900000000-515d44c18375c9c668c62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenoquinone 40V, Positive-QTOFsplash10-056r-0900000000-464c22bbf0ba2a1b0cf32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenoquinone 10V, Negative-QTOFsplash10-001i-0900000000-f35d60f6d22223a1de262021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenoquinone 20V, Negative-QTOFsplash10-001i-0900000000-f35d60f6d22223a1de262021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenoquinone 40V, Negative-QTOFsplash10-0a59-0900000000-d534f200dc7ee6f8bf2e2021-10-12Wishart LabView Spectrum
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 ID9888
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 ]