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Showing metabocard for 2-Amino-4-chloropyridine (HMDB0244987)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:06:13 UTC
Update Date2021-09-26 22:53:08 UTC
HMDB IDHMDB0244987
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Amino-4-chloropyridine
Description4-chloro-1,2-dihydropyridin-2-imine belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring. Based on a literature review very few articles have been published on 4-chloro-1,2-dihydropyridin-2-imine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-amino-4-chloropyridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Amino-4-chloropyridine 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 HMDB0244987 (2-Amino-4-chloropyridine)


  Mrv1652309112100062D          

  8  8  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
    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 N   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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244987 (2-Amino-4-chloropyridine)

HMDB0244987
     RDKit          3D
2-Amino-4-chloropyridine
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3666   -0.4669    0.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501   -0.3109    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    0.9346   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216    1.1063   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739    2.6810   -0.0387 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287   -0.0133   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -1.2499    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198   -1.3743    0.0163 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -1.2222    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493    0.1899   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    1.8153   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165    0.0747   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104   -2.1643    0.0118 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  6 12  1  0
  7 13  1  0
M  END
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3D SDF for HMDB0244987 (2-Amino-4-chloropyridine)


  Mrv1652309112100062D          

  8  8  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
    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 N   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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244987

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5ClN2/c6-4-1-2-8-5(7)3-4/h1-3H,(H2,7,8)

> <INCHI_KEY>
RQMWVVBHJMUJNZ-UHFFFAOYSA-N

> <FORMULA>
C5H5ClN2

> <MOLECULAR_WEIGHT>
128.56

> <EXACT_MASS>
128.0141259

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
11.86610508031655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chloropyridin-2-amine

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.1251496413333335

> <ALOGPS_LOGS>
-0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.678297097549913

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
33.7198

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloropyridin-2-amine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244987 (2-Amino-4-chloropyridine)

HMDB0244987
     RDKit          3D
2-Amino-4-chloropyridine
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3666   -0.4669    0.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501   -0.3109    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    0.9346   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216    1.1063   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739    2.6810   -0.0387 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287   -0.0133   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -1.2499    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198   -1.3743    0.0163 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -1.2222    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493    0.1899   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    1.8153   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165    0.0747   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104   -2.1643    0.0118 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  6 12  1  0
  7 13  1  0
M  END
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PDB for HMDB0244987 (2-Amino-4-chloropyridine)

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   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM    8  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0244987 (2-Amino-4-chloropyridine)

COMPND    HMDB0244987
HETATM    1  N1  UNL     1       2.367  -0.467   0.022  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.950  -0.311   0.011  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.348   0.935  -0.006  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.022   1.106  -0.017  1.00  0.00           C  
HETATM    5 CL1  UNL     1      -1.774   2.681  -0.039  1.00  0.00          CL  
HETATM    6  C4  UNL     1      -1.829  -0.013  -0.011  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.219  -1.250   0.006  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.120  -1.374   0.016  1.00  0.00           N  
HETATM    9  H1  UNL     1       2.860  -1.222   0.549  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.949   0.190  -0.512  1.00  0.00           H  
HETATM   11  H3  UNL     1       0.976   1.815  -0.011  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.917   0.075  -0.019  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.810  -2.164   0.012  1.00  0.00           H  
CONECT    1    2    9   10
CONECT    2    3    3    8
CONECT    3    4   11
CONECT    4    5    6    6
CONECT    6    7   12
CONECT    7    8    8   13
END
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SMILES for HMDB0244987 (2-Amino-4-chloropyridine)

NC1=NC=CC(Cl)=C1
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INCHI for HMDB0244987 (2-Amino-4-chloropyridine)

InChI=1S/C5H5ClN2/c6-4-1-2-8-5(7)3-4/h1-3H,(H2,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
PyridinesMeSH
Chemical FormulaC5H5ClN2
Average Molecular Weight128.56
Monoisotopic Molecular Weight128.0141259
IUPAC Name4-chloropyridin-2-amine
Traditional Name4-chloropyridin-2-amine
CAS Registry NumberNot Available
SMILES
NC1=NC=CC(Cl)=C1
InChI Identifier
InChI=1S/C5H5ClN2/c6-4-1-2-8-5(7)3-4/h1-3H,(H2,7,8)
InChI KeyRQMWVVBHJMUJNZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassAminopyridines and derivatives
Direct ParentAminopyridines and derivatives
Alternative Parents
Substituents
  • Aminopyridine
  • Imidolactam
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP1.17ALOGPS
logP1.13ChemAxon
logS-0.04ALOGPS
pKa (Strongest Basic)5.68ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.91 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.72 m³·mol⁻¹ChemAxon
Polarizability11.87 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]+122.65530932474
DeepCCS[M-H]-119.36530932474
DeepCCS[M-2H]-156.03930932474
DeepCCS[M+Na]+131.21530932474
AllCCS[M+H]+125.232859911
AllCCS[M+H-H2O]+120.332859911
AllCCS[M+NH4]+129.832859911
AllCCS[M+Na]+131.232859911
AllCCS[M-H]-121.732859911
AllCCS[M+Na-2H]-124.232859911
AllCCS[M+HCOO]-127.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Amino-4-chloropyridineNC1=NC=CC(Cl)=C12201.3Standard polar33892256
2-Amino-4-chloropyridineNC1=NC=CC(Cl)=C11187.9Standard non polar33892256
2-Amino-4-chloropyridineNC1=NC=CC(Cl)=C11220.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Amino-4-chloropyridine,1TMS,isomer #1C[Si](C)(C)NC1=CC(Cl)=CC=N11384.6Semi standard non polar33892256
2-Amino-4-chloropyridine,1TMS,isomer #1C[Si](C)(C)NC1=CC(Cl)=CC=N11318.0Standard non polar33892256
2-Amino-4-chloropyridine,1TMS,isomer #1C[Si](C)(C)NC1=CC(Cl)=CC=N11906.4Standard polar33892256
2-Amino-4-chloropyridine,2TMS,isomer #1C[Si](C)(C)N(C1=CC(Cl)=CC=N1)[Si](C)(C)C1388.4Semi standard non polar33892256
2-Amino-4-chloropyridine,2TMS,isomer #1C[Si](C)(C)N(C1=CC(Cl)=CC=N1)[Si](C)(C)C1493.0Standard non polar33892256
2-Amino-4-chloropyridine,2TMS,isomer #1C[Si](C)(C)N(C1=CC(Cl)=CC=N1)[Si](C)(C)C1678.2Standard polar33892256
2-Amino-4-chloropyridine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC(Cl)=CC=N11599.3Semi standard non polar33892256
2-Amino-4-chloropyridine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC(Cl)=CC=N11516.4Standard non polar33892256
2-Amino-4-chloropyridine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC(Cl)=CC=N12038.3Standard polar33892256
2-Amino-4-chloropyridine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC(Cl)=CC=N1)[Si](C)(C)C(C)(C)C1796.7Semi standard non polar33892256
2-Amino-4-chloropyridine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC(Cl)=CC=N1)[Si](C)(C)C(C)(C)C1893.0Standard non polar33892256
2-Amino-4-chloropyridine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC(Cl)=CC=N1)[Si](C)(C)C(C)(C)C1881.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-chloropyridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-4900000000-7799c46babcbc39ced0b2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-chloropyridine 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 - 2-Amino-4-chloropyridine 10V, Positive-QTOFsplash10-004i-0900000000-0c89b4f221026d0a18f82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-chloropyridine 20V, Positive-QTOFsplash10-004i-1900000000-7110dada991489b6843e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-chloropyridine 40V, Positive-QTOFsplash10-0n4m-9600000000-2de37ad28c2df99710472021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-chloropyridine 10V, Negative-QTOFsplash10-004i-0900000000-252bf76c6ac3f96c31e62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-chloropyridine 20V, Negative-QTOFsplash10-004i-0900000000-252bf76c6ac3f96c31e62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-chloropyridine 40V, Negative-QTOFsplash10-002f-9300000000-cbe6233b274b44ed32ea2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID505755
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 ]