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Showing metabocard for 2-Hydroxypyridine 1-oxide (HMDB0245310)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:23:40 UTC
Update Date2021-09-26 22:53:43 UTC
HMDB IDHMDB0245310
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Hydroxypyridine 1-oxide
Description2-Hydroxypyridine 1-oxide belongs to the class of organic compounds known as pyridinones. Pyridinones are compounds containing a pyridine ring, which bears a ketone. Based on a literature review a small amount of articles have been published on 2-Hydroxypyridine 1-oxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-hydroxypyridine 1-oxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Hydroxypyridine 1-oxide 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 HMDB0245310 (2-Hydroxypyridine 1-oxide)


  Mrv1652306031606552D          

  8  8  0  0  0  0            999 V2000
    0.7145   -0.4125    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
   -0.0000    0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245310 (2-Hydroxypyridine 1-oxide)

HMDB0245310
     RDKit          3D
2-Hydroxypyridine 1-oxide
 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2904    2.0320    0.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.0283    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984    1.2818    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497    0.2276   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291   -1.0493   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -1.2252   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649   -0.2139    0.2401 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076   -0.3801    0.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913    2.3096    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180    0.4150   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763   -1.8924   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171   -2.2506   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -0.2827   -0.2605 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  0
  6  7  1  0
  7  8  1  0
  7  2  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
M  END
Download

3D SDF for HMDB0245310 (2-Hydroxypyridine 1-oxide)


  Mrv1652306031606552D          

  8  8  0  0  0  0            999 V2000
    0.7145   -0.4125    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
   -0.0000    0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245310

> <DATABASE_NAME>
hmdb

> <SMILES>
ON1C=CC=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,8H

> <INCHI_KEY>
SNUSZUYTMHKCPM-UHFFFAOYSA-N

> <FORMULA>
C5H5NO2

> <MOLECULAR_WEIGHT>
111.1

> <EXACT_MASS>
111.032028405

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.00798235189161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
0.013680173999999996

> <ALOGPS_LOGS>
0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.113377346854478

> <JCHEM_PKA_STRONGEST_BASIC>
-6.248408748485919

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
29.8099

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxypyridin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245310 (2-Hydroxypyridine 1-oxide)

HMDB0245310
     RDKit          3D
2-Hydroxypyridine 1-oxide
 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2904    2.0320    0.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.0283    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984    1.2818    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497    0.2276   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291   -1.0493   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -1.2252   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649   -0.2139    0.2401 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076   -0.3801    0.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913    2.3096    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180    0.4150   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763   -1.8924   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171   -2.2506   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -0.2827   -0.2605 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  0
  6  7  1  0
  7  8  1  0
  7  2  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
M  END
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PDB for HMDB0245310 (2-Hydroxypyridine 1-oxide)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   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  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   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  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6    7                                                  
CONECT    6    4    5    8                                                  
CONECT    7    5                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0245310 (2-Hydroxypyridine 1-oxide)

COMPND    HMDB0245310
HETATM    1  O1  UNL     1       1.290   2.032   0.525  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.554   1.028   0.281  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.798   1.282   0.059  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.650   0.228  -0.213  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.129  -1.049  -0.255  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.222  -1.225  -0.025  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.065  -0.214   0.240  1.00  0.00           N  
HETATM    8  O2  UNL     1       2.408  -0.380   0.470  1.00  0.00           O  
HETATM    9  H1  UNL     1      -1.191   2.310   0.098  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.718   0.415  -0.389  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.776  -1.892  -0.466  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.617  -2.251  -0.064  1.00  0.00           H  
HETATM   13  H5  UNL     1       3.107  -0.283  -0.260  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    7
CONECT    3    4    4    9
CONECT    4    5   10
CONECT    5    6    6   11
CONECT    6    7   12
CONECT    7    8
CONECT    8   13
END
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SMILES for HMDB0245310 (2-Hydroxypyridine 1-oxide)

ON1C=CC=CC1=O
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INCHI for HMDB0245310 (2-Hydroxypyridine 1-oxide)

InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,8H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Hydroxypyridine-N-oxideHMDB
Chemical FormulaC5H5NO2
Average Molecular Weight111.1
Monoisotopic Molecular Weight111.032028405
IUPAC Name1-hydroxy-1,2-dihydropyridin-2-one
Traditional Name1-hydroxypyridin-2-one
CAS Registry NumberNot Available
SMILES
ON1C=CC=CC1=O
InChI Identifier
InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,8H
InChI KeySNUSZUYTMHKCPM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridinones. Pyridinones are compounds containing a pyridine ring, which bears a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHydropyridines
Direct ParentPyridinones
Alternative Parents
Substituents
  • Pyridinone
  • Dihydropyridine
  • Heteroaromatic compound
  • Lactam
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen 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
logP-0.32ALOGPS
logP0.014ChemAxon
logS0.14ALOGPS
pKa (Strongest Acidic)7.11ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area40.54 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity29.81 m³·mol⁻¹ChemAxon
Polarizability10.01 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]+122.61230932474
DeepCCS[M-H]-120.17930932474
DeepCCS[M-2H]-156.26630932474
DeepCCS[M+Na]+130.79930932474
AllCCS[M+H]+122.032859911
AllCCS[M+H-H2O]+117.032859911
AllCCS[M+NH4]+126.832859911
AllCCS[M+Na]+128.132859911
AllCCS[M-H]-117.032859911
AllCCS[M+Na-2H]-119.532859911
AllCCS[M+HCOO]-122.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Hydroxypyridine 1-oxideON1C=CC=CC1=O1881.0Standard polar33892256
2-Hydroxypyridine 1-oxideON1C=CC=CC1=O1163.1Standard non polar33892256
2-Hydroxypyridine 1-oxideON1C=CC=CC1=O1282.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxypyridine 1-oxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ik9-9200000000-38b1bd444dc0bf5d0d332021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxypyridine 1-oxide 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-Hydroxypyridine 1-oxide 10V, Positive-QTOFsplash10-03di-1900000000-295c1cc30af4ece53b7a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxypyridine 1-oxide 20V, Positive-QTOFsplash10-03di-4900000000-11c7b405336c690307f12019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxypyridine 1-oxide 40V, Positive-QTOFsplash10-0udi-9000000000-8f1fcfc5b70a4a1ff7852019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxypyridine 1-oxide 10V, Negative-QTOFsplash10-03di-2900000000-0a37c68aee4fb1820b3c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxypyridine 1-oxide 20V, Negative-QTOFsplash10-03di-1900000000-6a281e3677a3c84921e42019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxypyridine 1-oxide 40V, Negative-QTOFsplash10-0a4i-9000000000-9f5d96c70faef845bf252019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxypyridine 1-oxide 10V, Positive-QTOFsplash10-03di-6900000000-86271d0934c2354d76cc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxypyridine 1-oxide 20V, Positive-QTOFsplash10-0ik9-9600000000-d6152ee38160b7f54b732021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxypyridine 1-oxide 40V, Positive-QTOFsplash10-0udi-9000000000-43b5bcd4563d2708a26a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxypyridine 1-oxide 10V, Negative-QTOFsplash10-03di-3900000000-cdd1fa926537c29374932021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxypyridine 1-oxide 20V, Negative-QTOFsplash10-0a4i-9100000000-594f956931760f9720cc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxypyridine 1-oxide 40V, Negative-QTOFsplash10-0uxv-9000000000-01cb53cfd163c59a71862021-10-12Wishart 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 ID63167
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69975
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 ]