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Showing metabocard for 4-Methylbenzenecarbothioamide (HMDB0245645)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:42:10 UTC
Update Date2021-09-26 22:54:14 UTC
HMDB IDHMDB0245645
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Methylbenzenecarbothioamide
Description4-Methylbenzenecarbothioamide belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. Based on a literature review a significant number of articles have been published on 4-Methylbenzenecarbothioamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-methylbenzenecarbothioamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Methylbenzenecarbothioamide 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 HMDB0245645 (4-Methylbenzenecarbothioamide)


  Mrv1652309112100422D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.0625    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    0.8250    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
    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
    1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 N   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
  8 10  1  0  0  0  0
M  END
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3D MOL for HMDB0245645 (4-Methylbenzenecarbothioamide)

HMDB0245645
     RDKit          3D
4-Methylbenzenecarbothioamide
 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.1521   -0.0422   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741   -0.0457   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    0.9642    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910    0.9434    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187   -0.1179   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570   -0.1919   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812    0.6146    0.1992 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298   -1.1931   -1.6813 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -1.1478   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -1.1038   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -0.7074    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170   -0.4198   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5462    0.9930    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426    1.8008    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422    1.7391    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247    0.1966    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445    1.6272    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890   -1.9929   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -1.9164   -1.1852 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  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  7 16  1  0
  7 17  1  0
  9 18  1  0
 10 19  1  0
M  END
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3D SDF for HMDB0245645 (4-Methylbenzenecarbothioamide)


  Mrv1652309112100422D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.0625    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    0.8250    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
    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
    1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 N   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
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245645

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(C=C1)C(N)=S

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NS/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10)

> <INCHI_KEY>
QXYZSNGZMDVLKN-UHFFFAOYSA-N

> <FORMULA>
C8H9NS

> <MOLECULAR_WEIGHT>
151.23

> <EXACT_MASS>
151.045570468

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
16.762651016318372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylbenzene-1-carbothioamide

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.227177084

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.889512725399875

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
48.1685

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylbenzenecarbothioamide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245645 (4-Methylbenzenecarbothioamide)

HMDB0245645
     RDKit          3D
4-Methylbenzenecarbothioamide
 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.1521   -0.0422   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741   -0.0457   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    0.9642    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910    0.9434    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187   -0.1179   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570   -0.1919   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812    0.6146    0.1992 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298   -1.1931   -1.6813 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -1.1478   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -1.1038   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -0.7074    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170   -0.4198   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5462    0.9930    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426    1.8008    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422    1.7391    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247    0.1966    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445    1.6272    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890   -1.9929   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -1.9164   -1.1852 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  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  7 16  1  0
  7 17  1  0
  9 18  1  0
 10 19  1  0
M  END
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PDB for HMDB0245645 (4-Methylbenzenecarbothioamide)

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       1.334   3.850   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   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       2.667  -3.080   0.000  0.00  0.00           S+0
HETATM   10  N   UNK     0      -0.000  -3.080   0.000  0.00  0.00           N+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   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0245645 (4-Methylbenzenecarbothioamide)

COMPND    HMDB0245645
HETATM    1  C1  UNL     1      -3.152  -0.042  -0.047  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.674  -0.046  -0.170  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.869   0.964   0.310  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.491   0.943   0.187  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.119  -0.118  -0.439  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.557  -0.192  -0.597  1.00  0.00           C  
HETATM    7  N1  UNL     1       3.381   0.615   0.199  1.00  0.00           N  
HETATM    8  S1  UNL     1       3.230  -1.193  -1.681  1.00  0.00           S  
HETATM    9  C7  UNL     1       0.330  -1.148  -0.931  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.047  -1.104  -0.794  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.523  -0.707   0.748  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.617  -0.420  -1.004  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.546   0.993   0.133  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.343   1.801   0.801  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.142   1.739   0.563  1.00  0.00           H  
HETATM   16  H6  UNL     1       3.925   0.197   0.969  1.00  0.00           H  
HETATM   17  H7  UNL     1       3.444   1.627   0.015  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.789  -1.993  -1.426  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.637  -1.916  -1.185  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   10
CONECT    3    4   14
CONECT    4    5    5   15
CONECT    5    6    9
CONECT    6    7    8    8
CONECT    7   16   17
CONECT    9   10   10   18
CONECT   10   19
END
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SMILES for HMDB0245645 (4-Methylbenzenecarbothioamide)

CC1=CC=C(C=C1)C(N)=S
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INCHI for HMDB0245645 (4-Methylbenzenecarbothioamide)

InChI=1S/C8H9NS/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H9NS
Average Molecular Weight151.23
Monoisotopic Molecular Weight151.045570468
IUPAC Name4-methylbenzene-1-carbothioamide
Traditional Name4-methylbenzenecarbothioamide
CAS Registry NumberNot Available
SMILES
CC1=CC=C(C=C1)C(N)=S
InChI Identifier
InChI=1S/C8H9NS/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10)
InChI KeyQXYZSNGZMDVLKN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentToluenes
Alternative Parents
Substituents
  • Toluene
  • Thioamide
  • Thiocarboxylic acid amide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Thiocarbonyl group
  • Organosulfur compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic 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
logP1.95ALOGPS
logP2.23ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)12.89ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.17 m³·mol⁻¹ChemAxon
Polarizability16.76 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+134.26130932474
DeepCCS[M-H]-131.84830932474
DeepCCS[M-2H]-167.89130932474
DeepCCS[M+Na]+142.9130932474
AllCCS[M+H]+132.932859911
AllCCS[M+H-H2O]+128.532859911
AllCCS[M+NH4]+136.932859911
AllCCS[M+Na]+138.032859911
AllCCS[M-H]-127.932859911
AllCCS[M+Na-2H]-129.832859911
AllCCS[M+HCOO]-131.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-MethylbenzenecarbothioamideCC1=CC=C(C=C1)C(N)=S2499.7Standard polar33892256
4-MethylbenzenecarbothioamideCC1=CC=C(C=C1)C(N)=S1345.1Standard non polar33892256
4-MethylbenzenecarbothioamideCC1=CC=C(C=C1)C(N)=S1728.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Methylbenzenecarbothioamide,1TMS,isomer #1CC1=CC=C(C(=S)N[Si](C)(C)C)C=C11678.5Semi standard non polar33892256
4-Methylbenzenecarbothioamide,1TMS,isomer #1CC1=CC=C(C(=S)N[Si](C)(C)C)C=C11628.6Standard non polar33892256
4-Methylbenzenecarbothioamide,1TMS,isomer #1CC1=CC=C(C(=S)N[Si](C)(C)C)C=C11924.8Standard polar33892256
4-Methylbenzenecarbothioamide,2TMS,isomer #1CC1=CC=C(C(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C11673.5Semi standard non polar33892256
4-Methylbenzenecarbothioamide,2TMS,isomer #1CC1=CC=C(C(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C11781.7Standard non polar33892256
4-Methylbenzenecarbothioamide,2TMS,isomer #1CC1=CC=C(C(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C11902.3Standard polar33892256
4-Methylbenzenecarbothioamide,1TBDMS,isomer #1CC1=CC=C(C(=S)N[Si](C)(C)C(C)(C)C)C=C11909.9Semi standard non polar33892256
4-Methylbenzenecarbothioamide,1TBDMS,isomer #1CC1=CC=C(C(=S)N[Si](C)(C)C(C)(C)C)C=C11840.2Standard non polar33892256
4-Methylbenzenecarbothioamide,1TBDMS,isomer #1CC1=CC=C(C(=S)N[Si](C)(C)C(C)(C)C)C=C12077.6Standard polar33892256
4-Methylbenzenecarbothioamide,2TBDMS,isomer #1CC1=CC=C(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12160.8Semi standard non polar33892256
4-Methylbenzenecarbothioamide,2TBDMS,isomer #1CC1=CC=C(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12185.2Standard non polar33892256
4-Methylbenzenecarbothioamide,2TBDMS,isomer #1CC1=CC=C(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12114.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylbenzenecarbothioamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uxr-5900000000-4c00ac90d56ddefb98fb2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylbenzenecarbothioamide 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 - 4-Methylbenzenecarbothioamide 10V, Positive-QTOFsplash10-0f79-0900000000-4ea1479005d328479c242021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzenecarbothioamide 20V, Positive-QTOFsplash10-000i-2900000000-3bbd427c4e050d3de0742021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzenecarbothioamide 40V, Positive-QTOFsplash10-0006-9100000000-d5cba55d651413ef43922021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzenecarbothioamide 10V, Negative-QTOFsplash10-0udi-1900000000-143984c6bcb27c3707e22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzenecarbothioamide 20V, Negative-QTOFsplash10-0a4i-9000000000-52bf32f25ac41e4b7d342021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzenecarbothioamide 40V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-10-12Wishart 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 ID644272
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound92179
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 ]