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Showing metabocard for 6-Chloro-2-pyridylmethyl nitrate (HMDB0247042)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:03:36 UTC
Update Date2021-09-26 22:56:29 UTC
HMDB IDHMDB0247042
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-Chloro-2-pyridylmethyl nitrate
Description(6-chloropyridin-2-yl)methyl nitrate belongs to the class of organic compounds known as 2-halopyridines. These are organic compounds containing a pyridine ring substituted at the 2-position by a halogen atom. Based on a literature review very few articles have been published on (6-chloropyridin-2-yl)methyl nitrate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-chloro-2-pyridylmethyl nitrate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Chloro-2-pyridylmethyl nitrate 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 HMDB0247042 (6-Chloro-2-pyridylmethyl nitrate)


  Mrv1652309112102032D          

 12 12  0  0  0  0            999 V2000
    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 N   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  5  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
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  CHG  2  10   1  12  -1
M  END
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3D MOL for HMDB0247042 (6-Chloro-2-pyridylmethyl nitrate)

HMDB0247042
     RDKit          3D
6-Chloro-2-pyridylmethyl nitrate
 17 17  0  0  0  0  0  0  0  0999 V2000
    4.1157    1.9482    0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306    0.8896   -0.0002 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.1558   -0.2790   -0.0685 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.0576    0.9111    0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832   -0.3051   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -0.1424   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828   -1.2689   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2740   -1.1698   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874    0.1082   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754    1.2106    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    2.8284    0.1946 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306    1.0766    0.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   -0.9272    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737   -0.8111   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -2.2449   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055   -2.0448   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8615    0.2207   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  6  1  0
  5 13  1  0
  5 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
M  CHG  2   2   1   3  -1
M  END
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3D SDF for HMDB0247042 (6-Chloro-2-pyridylmethyl nitrate)


  Mrv1652309112102032D          

 12 12  0  0  0  0            999 V2000
    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 N   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  5  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
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  CHG  2  10   1  12  -1
M  END
> <DATABASE_ID>
HMDB0247042

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)OCC1=NC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5ClN2O3/c7-6-3-1-2-5(8-6)4-12-9(10)11/h1-3H,4H2

> <INCHI_KEY>
KLKMRHCMLLGCSZ-UHFFFAOYSA-N

> <FORMULA>
C6H5ClN2O3

> <MOLECULAR_WEIGHT>
188.57

> <EXACT_MASS>
187.9988697

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
15.991835350743784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-chloropyridin-2-yl)methyl nitrate

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.5924320066666664

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3517545054955452

> <JCHEM_POLAR_SURFACE_AREA>
65.26

> <JCHEM_REFRACTIVITY>
41.7507

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-chloropyridin-2-yl)methyl nitrate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0247042 (6-Chloro-2-pyridylmethyl nitrate)

HMDB0247042
     RDKit          3D
6-Chloro-2-pyridylmethyl nitrate
 17 17  0  0  0  0  0  0  0  0999 V2000
    4.1157    1.9482    0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306    0.8896   -0.0002 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.1558   -0.2790   -0.0685 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.0576    0.9111    0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832   -0.3051   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -0.1424   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828   -1.2689   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2740   -1.1698   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874    0.1082   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754    1.2106    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    2.8284    0.1946 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306    1.0766    0.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   -0.9272    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737   -0.8111   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -2.2449   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055   -2.0448   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8615    0.2207   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  6  1  0
  5 13  1  0
  5 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
M  CHG  2   2   1   3  -1
M  END
Download

PDB for HMDB0247042 (6-Chloro-2-pyridylmethyl nitrate)

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   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   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  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+1
HETATM   11  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0247042 (6-Chloro-2-pyridylmethyl nitrate)

COMPND    HMDB0247042
HETATM    1  O1  UNL     1       4.116   1.948   0.060  1.00  0.00           O  
HETATM    2  N1  UNL     1       3.431   0.890  -0.000  1.00  0.00           N1+
HETATM    3  O2  UNL     1       4.156  -0.279  -0.068  1.00  0.00           O1-
HETATM    4  O3  UNL     1       2.058   0.911   0.003  1.00  0.00           O  
HETATM    5  C1  UNL     1       1.383  -0.305  -0.117  1.00  0.00           C  
HETATM    6  C2  UNL     1      -0.094  -0.142  -0.101  1.00  0.00           C  
HETATM    7  C3  UNL     1      -0.883  -1.269  -0.212  1.00  0.00           C  
HETATM    8  C4  UNL     1      -2.274  -1.170  -0.201  1.00  0.00           C  
HETATM    9  C5  UNL     1      -2.787   0.108  -0.074  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.975   1.211   0.034  1.00  0.00           C  
HETATM   11 CL1  UNL     1      -2.615   2.828   0.195  1.00  0.00          CL  
HETATM   12  N2  UNL     1      -0.631   1.077   0.020  1.00  0.00           N  
HETATM   13  H1  UNL     1       1.646  -0.927   0.766  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.674  -0.811  -1.062  1.00  0.00           H  
HETATM   15  H3  UNL     1      -0.436  -2.245  -0.308  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.905  -2.045  -0.287  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.861   0.221  -0.063  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5
CONECT    5    6   13   14
CONECT    6    7    7   12
CONECT    7    8   15
CONECT    8    9    9   16
CONECT    9   10   17
CONECT   10   11   12   12
END
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SMILES for HMDB0247042 (6-Chloro-2-pyridylmethyl nitrate)

[O-][N+](=O)OCC1=NC(Cl)=CC=C1
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INCHI for HMDB0247042 (6-Chloro-2-pyridylmethyl nitrate)

InChI=1S/C6H5ClN2O3/c7-6-3-1-2-5(8-6)4-12-9(10)11/h1-3H,4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(6-Chloropyridin-2-yl)methyl nitric acidGenerator
6-Chloro-2-pyridylmethyl nitric acidGenerator
CPMNMeSH
Chemical FormulaC6H5ClN2O3
Average Molecular Weight188.57
Monoisotopic Molecular Weight187.9988697
IUPAC Name(6-chloropyridin-2-yl)methyl nitrate
Traditional Name(6-chloropyridin-2-yl)methyl nitrate
CAS Registry NumberNot Available
SMILES
[O-][N+](=O)OCC1=NC(Cl)=CC=C1
InChI Identifier
InChI=1S/C6H5ClN2O3/c7-6-3-1-2-5(8-6)4-12-9(10)11/h1-3H,4H2
InChI KeyKLKMRHCMLLGCSZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-halopyridines. These are organic compounds containing a pyridine ring substituted at the 2-position by a halogen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHalopyridines
Direct Parent2-halopyridines
Alternative Parents
Substituents
  • 2-halopyridine
  • Aryl chloride
  • Aryl halide
  • Organic nitrate
  • Alkyl nitrate
  • Heteroaromatic compound
  • Organic nitric acid or derivatives
  • Organic nitro compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organic oxide
  • Organopnictogen compound
  • Organohalogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • 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
logP2.02ALOGPS
logP1.59ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-0.35ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area65.26 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity41.75 m³·mol⁻¹ChemAxon
Polarizability15.99 ųChemAxon
Number of Rings1ChemAxon
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]+125.87130932474
DeepCCS[M-H]-123.47330932474
DeepCCS[M-2H]-158.15330932474
DeepCCS[M+Na]+132.49930932474
AllCCS[M+H]+136.632859911
AllCCS[M+H-H2O]+132.332859911
AllCCS[M+NH4]+140.632859911
AllCCS[M+Na]+141.832859911
AllCCS[M-H]-131.532859911
AllCCS[M+Na-2H]-132.432859911
AllCCS[M+HCOO]-133.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Chloro-2-pyridylmethyl nitrate[O-][N+](=O)OCC1=NC(Cl)=CC=C12342.3Standard polar33892256
6-Chloro-2-pyridylmethyl nitrate[O-][N+](=O)OCC1=NC(Cl)=CC=C11387.4Standard non polar33892256
6-Chloro-2-pyridylmethyl nitrate[O-][N+](=O)OCC1=NC(Cl)=CC=C11403.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Chloro-2-pyridylmethyl nitrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-004r-5900000000-d62da0bf74250192d1f92021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Chloro-2-pyridylmethyl nitrate 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)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID128965
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 ]