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Showing metabocard for Carbamimidothioic acid, methyl ester (HMDB0257408)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 18:22:11 UTC
Update Date2021-09-26 23:13:45 UTC
HMDB IDHMDB0257408
Secondary Accession NumbersNone
Metabolite Identification
Common NameCarbamimidothioic acid, methyl ester
Description(methylsulfanyl)methanimidamide belongs to the class of organic compounds known as isothioureas. These are organic compounds containing the isothiourea group, with the general structure R1SC(=NR2)N(R3)R4 (R1,R2,R3,R4=H, alkyl, aryl). Based on a literature review very few articles have been published on (methylsulfanyl)methanimidamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carbamimidothioic acid, methyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carbamimidothioic acid, methyl ester 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 HMDB0257408 (Carbamimidothioic acid, methyl ester)


  Mrv1533004201503012D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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  2  0  0  0  0
  3  5  1  0  0  0  0
M  END
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3D MOL for HMDB0257408 (Carbamimidothioic acid, methyl ester)

HMDB0257408
     RDKit          3D
Carbamimidothioic acid, methyl ester
 11 10  0  0  0  0  0  0  0  0999 V2000
    2.0889    0.3701    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882    1.1893   -0.0143 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768   -0.0603    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214   -1.2885    0.1939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    0.3073   -0.0845 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    0.7657   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934   -0.7446    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    0.5904    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556   -2.0046    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810    0.4572    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309    0.4181   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  3  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
M  END
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3D SDF for HMDB0257408 (Carbamimidothioic acid, methyl ester)


  Mrv1533004201503012D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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  2  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257408

> <DATABASE_NAME>
hmdb

> <SMILES>
CSC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C2H6N2S/c1-5-2(3)4/h1H3,(H3,3,4)

> <INCHI_KEY>
SDDKIZNHOCEXTF-UHFFFAOYSA-N

> <FORMULA>
C2H6N2S

> <MOLECULAR_WEIGHT>
90.14

> <EXACT_MASS>
90.025169375

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
9.034618865960674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(methylsulfanyl)methanimidamide

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
0.41346049500000015

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.625866004368332

> <JCHEM_POLAR_SURFACE_AREA>
49.870000000000005

> <JCHEM_REFRACTIVITY>
34.9793

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylsulfanylmethanimidamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0257408 (Carbamimidothioic acid, methyl ester)

HMDB0257408
     RDKit          3D
Carbamimidothioic acid, methyl ester
 11 10  0  0  0  0  0  0  0  0999 V2000
    2.0889    0.3701    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882    1.1893   -0.0143 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768   -0.0603    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214   -1.2885    0.1939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    0.3073   -0.0845 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    0.7657   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934   -0.7446    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    0.5904    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556   -2.0046    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810    0.4572    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309    0.4181   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  3  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
M  END
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PDB for HMDB0257408 (Carbamimidothioic acid, methyl ester)

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       2.310   1.334   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.310  -1.334   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0257408 (Carbamimidothioic acid, methyl ester)

COMPND    HMDB0257408
HETATM    1  C1  UNL     1       2.089   0.370   0.172  1.00  0.00           C  
HETATM    2  S1  UNL     1       0.488   1.189  -0.014  1.00  0.00           S  
HETATM    3  C2  UNL     1      -0.777  -0.060   0.041  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.421  -1.288   0.194  1.00  0.00           N  
HETATM    5  N2  UNL     1      -2.165   0.307  -0.084  1.00  0.00           N  
HETATM    6  H1  UNL     1       2.816   0.766  -0.586  1.00  0.00           H  
HETATM    7  H2  UNL     1       1.993  -0.745   0.057  1.00  0.00           H  
HETATM    8  H3  UNL     1       2.445   0.590   1.217  1.00  0.00           H  
HETATM    9  H4  UNL     1      -1.156  -2.005   0.225  1.00  0.00           H  
HETATM   10  H5  UNL     1      -2.781   0.457   0.740  1.00  0.00           H  
HETATM   11  H6  UNL     1      -2.531   0.418  -1.053  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3
CONECT    3    4    4    5
CONECT    4    9
CONECT    5   10   11
END
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SMILES for HMDB0257408 (Carbamimidothioic acid, methyl ester)

CSC(N)=N
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INCHI for HMDB0257408 (Carbamimidothioic acid, methyl ester)

InChI=1S/C2H6N2S/c1-5-2(3)4/h1H3,(H3,3,4)
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Synonyms
ValueSource
(Methylsulphanyl)methanimidamideGenerator
S-MethylisothioureaChEMBL
2-Methyl-isothioureaChEMBL
2-Methyl-2-pseudothioureaMeSH
2-MethylisothioureaMeSH
S-Methyl isothioureaMeSH
S-Methylisothiopseudouronium monohydrochlorideMeSH
S-Methylisothiopseudouronium mononitrateMeSH
Bis(S-methylisothiouronium) sulfateMeSH
Carbamimidothioic acid, methyl esterMeSH
MethylisothioureaMeSH
S-Methylisothiopseudouronium monohydrobromideMeSH
S-Methylisothiopseudouronium sulfate (2:1)MeSH
S-Methylisothiourea sulfateMeSH
S-MethylisothiouroniumMeSH
MethylisothiuroniumMeSH
S-Methylisothiopseudouronium monohydroiodideMeSH
S-Methylisothiopseudouronium phosphate (1:1)MeSH
S-MethylthioureaMeSH
2-Methyl-2-thiopseudoureaMeSH
S-MethylisothiopseudouroniumMeSH
S-Methylisothiopseudouronium sulfateMeSH
S-Methylisothiopseudouronium sulfate (1:1)MeSH
S-Methylthiopseudouronium iodideMeSH
Methyl carbamimidothioateMeSH
Pseudourea, 2-methyl-2-thio-, sulfate (2:1)MeSH
Chemical FormulaC2H6N2S
Average Molecular Weight90.14
Monoisotopic Molecular Weight90.025169375
IUPAC Name(methylsulfanyl)methanimidamide
Traditional Namemethylsulfanylmethanimidamide
CAS Registry NumberNot Available
SMILES
CSC(N)=N
InChI Identifier
InChI=1S/C2H6N2S/c1-5-2(3)4/h1H3,(H3,3,4)
InChI KeySDDKIZNHOCEXTF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isothioureas. These are organic compounds containing the isothiourea group, with the general structure R1SC(=NR2)N(R3)R4 (R1,R2,R3,R4=H, alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassIsothioureas
Sub ClassNot Available
Direct ParentIsothioureas
Alternative Parents
Substituents
  • Isothiourea
  • Sulfenyl compound
  • Carboximidamide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Imine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP-0.89ALOGPS
logP0.41ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)10.63ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.87 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.98 m³·mol⁻¹ChemAxon
Polarizability9.03 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+124.15430932474
DeepCCS[M-H]-122.27330932474
DeepCCS[M-2H]-157.52330932474
DeepCCS[M+Na]+131.54630932474
AllCCS[M+H]+125.132859911
AllCCS[M+H-H2O]+120.932859911
AllCCS[M+NH4]+129.032859911
AllCCS[M+Na]+130.232859911
AllCCS[M-H]-135.632859911
AllCCS[M+Na-2H]-141.432859911
AllCCS[M+HCOO]-147.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Carbamimidothioic acid, methyl esterCSC(N)=N1753.9Standard polar33892256
Carbamimidothioic acid, methyl esterCSC(N)=N899.2Standard non polar33892256
Carbamimidothioic acid, methyl esterCSC(N)=N1172.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Carbamimidothioic acid, methyl ester,1TMS,isomer #1CSC(=N)N[Si](C)(C)C1349.9Semi standard non polar33892256
Carbamimidothioic acid, methyl ester,1TMS,isomer #1CSC(=N)N[Si](C)(C)C1107.9Standard non polar33892256
Carbamimidothioic acid, methyl ester,1TMS,isomer #1CSC(=N)N[Si](C)(C)C2175.0Standard polar33892256
Carbamimidothioic acid, methyl ester,1TMS,isomer #2CSC(N)=N[Si](C)(C)C1259.9Semi standard non polar33892256
Carbamimidothioic acid, methyl ester,1TMS,isomer #2CSC(N)=N[Si](C)(C)C1085.8Standard non polar33892256
Carbamimidothioic acid, methyl ester,1TMS,isomer #2CSC(N)=N[Si](C)(C)C1868.0Standard polar33892256
Carbamimidothioic acid, methyl ester,2TMS,isomer #1CSC(=N[Si](C)(C)C)N[Si](C)(C)C1394.4Semi standard non polar33892256
Carbamimidothioic acid, methyl ester,2TMS,isomer #1CSC(=N[Si](C)(C)C)N[Si](C)(C)C1156.8Standard non polar33892256
Carbamimidothioic acid, methyl ester,2TMS,isomer #1CSC(=N[Si](C)(C)C)N[Si](C)(C)C1814.7Standard polar33892256
Carbamimidothioic acid, methyl ester,2TMS,isomer #2CSC(=N)N([Si](C)(C)C)[Si](C)(C)C1381.8Semi standard non polar33892256
Carbamimidothioic acid, methyl ester,2TMS,isomer #2CSC(=N)N([Si](C)(C)C)[Si](C)(C)C1288.2Standard non polar33892256
Carbamimidothioic acid, methyl ester,2TMS,isomer #2CSC(=N)N([Si](C)(C)C)[Si](C)(C)C1871.7Standard polar33892256
Carbamimidothioic acid, methyl ester,3TMS,isomer #1CSC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1460.1Semi standard non polar33892256
Carbamimidothioic acid, methyl ester,3TMS,isomer #1CSC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1301.7Standard non polar33892256
Carbamimidothioic acid, methyl ester,3TMS,isomer #1CSC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1538.3Standard polar33892256
Carbamimidothioic acid, methyl ester,1TBDMS,isomer #1CSC(=N)N[Si](C)(C)C(C)(C)C1557.3Semi standard non polar33892256
Carbamimidothioic acid, methyl ester,1TBDMS,isomer #1CSC(=N)N[Si](C)(C)C(C)(C)C1302.2Standard non polar33892256
Carbamimidothioic acid, methyl ester,1TBDMS,isomer #1CSC(=N)N[Si](C)(C)C(C)(C)C2225.8Standard polar33892256
Carbamimidothioic acid, methyl ester,1TBDMS,isomer #2CSC(N)=N[Si](C)(C)C(C)(C)C1450.3Semi standard non polar33892256
Carbamimidothioic acid, methyl ester,1TBDMS,isomer #2CSC(N)=N[Si](C)(C)C(C)(C)C1300.5Standard non polar33892256
Carbamimidothioic acid, methyl ester,1TBDMS,isomer #2CSC(N)=N[Si](C)(C)C(C)(C)C2059.5Standard polar33892256
Carbamimidothioic acid, methyl ester,2TBDMS,isomer #1CSC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1800.8Semi standard non polar33892256
Carbamimidothioic acid, methyl ester,2TBDMS,isomer #1CSC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1532.5Standard non polar33892256
Carbamimidothioic acid, methyl ester,2TBDMS,isomer #1CSC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1901.2Standard polar33892256
Carbamimidothioic acid, methyl ester,2TBDMS,isomer #2CSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1796.6Semi standard non polar33892256
Carbamimidothioic acid, methyl ester,2TBDMS,isomer #2CSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1670.7Standard non polar33892256
Carbamimidothioic acid, methyl ester,2TBDMS,isomer #2CSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1960.6Standard polar33892256
Carbamimidothioic acid, methyl ester,3TBDMS,isomer #1CSC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2053.1Semi standard non polar33892256
Carbamimidothioic acid, methyl ester,3TBDMS,isomer #1CSC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1831.1Standard non polar33892256
Carbamimidothioic acid, methyl ester,3TBDMS,isomer #1CSC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1861.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Carbamimidothioic acid, methyl ester GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-3bcb1ca44639ef9e56c12021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carbamimidothioic acid, methyl ester GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart 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 ID4958
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 ]