Hmdb loader

Showing metabocard for 2-Quinoxalinecarboxylic acid (HMDB0245313)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:23:50 UTC
Update Date2021-09-26 22:53:43 UTC
HMDB IDHMDB0245313
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Quinoxalinecarboxylic acid
Description2-Quinoxalinecarboxylic acid, also known as 2-QCA, belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring. Based on a literature review very few articles have been published on 2-Quinoxalinecarboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-quinoxalinecarboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Quinoxalinecarboxylic acid 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245313 (2-Quinoxalinecarboxylic acid)


  Mrv0541 05041410142D          

 13 14  0  0  0  0            999 V2000
    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 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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245313 (2-Quinoxalinecarboxylic acid)

HMDB0245313
     RDKit          3D
2-Quinoxalinecarboxylic acid
 19 20  0  0  0  0  0  0  0  0999 V2000
    4.0616   -1.0944    0.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151   -0.0943    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060    1.1955    0.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740   -0.3320    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -1.6028    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197   -1.8368    0.2102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491   -0.8242    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188   -1.0326   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038    0.0129   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929    1.2921   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    1.4862   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    0.4502   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023    0.6824    0.0590 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    1.7775   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155   -2.4542    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834   -2.0410    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1650   -0.2023   -0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882    2.1311   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653    2.4867   -0.2598 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 12  7  1  0
  3 14  1  0
  5 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
M  END
Download

3D SDF for HMDB0245313 (2-Quinoxalinecarboxylic acid)


  Mrv0541 05041410142D          

 13 14  0  0  0  0            999 V2000
    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 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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245313

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=NC2=CC=CC=C2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)

> <INCHI_KEY>
UPUZGXILYFKSGE-UHFFFAOYSA-N

> <FORMULA>
C9H6N2O2

> <MOLECULAR_WEIGHT>
174.1561

> <EXACT_MASS>
174.042927446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.634587938582097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
quinoxaline-2-carboxylic acid

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
1.3425116036666667

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.541912478915486

> <JCHEM_PKA_STRONGEST_BASIC>
0.026602551037791522

> <JCHEM_POLAR_SURFACE_AREA>
63.08

> <JCHEM_REFRACTIVITY>
44.334599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinoxaline-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245313 (2-Quinoxalinecarboxylic acid)

HMDB0245313
     RDKit          3D
2-Quinoxalinecarboxylic acid
 19 20  0  0  0  0  0  0  0  0999 V2000
    4.0616   -1.0944    0.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151   -0.0943    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060    1.1955    0.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740   -0.3320    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -1.6028    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197   -1.8368    0.2102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491   -0.8242    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188   -1.0326   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038    0.0129   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929    1.2921   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    1.4862   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    0.4502   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023    0.6824    0.0590 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    1.7775   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155   -2.4542    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834   -2.0410    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1650   -0.2023   -0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882    2.1311   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653    2.4867   -0.2598 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 12  7  1  0
  3 14  1  0
  5 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
M  END
Download

PDB for HMDB0245313 (2-Quinoxalinecarboxylic acid)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   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   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    7                                                       
CONECT    5    8   10                                                       
CONECT    6    3    7   10                                                  
CONECT    7    4    6   11                                                  
CONECT    8    5    9   11                                                  
CONECT    9    8   12   13                                                  
CONECT   10    5    6                                                       
CONECT   11    7    8                                                       
CONECT   12    9                                                            
CONECT   13    9                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
Download

3D PDB for HMDB0245313 (2-Quinoxalinecarboxylic acid)

COMPND    HMDB0245313
HETATM    1  O1  UNL     1       4.062  -1.094   0.473  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.315  -0.094   0.320  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.806   1.195   0.241  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.874  -0.332   0.224  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.343  -1.603   0.297  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.020  -1.837   0.210  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.849  -0.824   0.046  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.219  -1.033  -0.047  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.104   0.013  -0.216  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.593   1.292  -0.291  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.231   1.486  -0.198  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.326   0.450  -0.028  1.00  0.00           C  
HETATM   13  N2  UNL     1       1.002   0.682   0.059  1.00  0.00           N  
HETATM   14  H1  UNL     1       3.787   1.778  -0.568  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.015  -2.454   0.430  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.583  -2.041   0.016  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.165  -0.202  -0.283  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.288   2.131  -0.425  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.865   2.487  -0.260  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   14
CONECT    4    5    5   13
CONECT    5    6   15
CONECT    6    7    7
CONECT    7    8   12
CONECT    8    9    9   16
CONECT    9   10   17
CONECT   10   11   11   18
CONECT   11   12   19
CONECT   12   13   13
END
Download

SMILES for HMDB0245313 (2-Quinoxalinecarboxylic acid)

OC(=O)C1=NC2=CC=CC=C2N=C1
Download

INCHI for HMDB0245313 (2-Quinoxalinecarboxylic acid)

InChI=1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2-QuinoxalinecarboxylateGenerator
2-QCAMeSH
Quinoxaline-2-carboxylic acidMeSH
Quinoxaline-2-carboxylateGenerator
Chemical FormulaC9H6N2O2
Average Molecular Weight174.1561
Monoisotopic Molecular Weight174.042927446
IUPAC Namequinoxaline-2-carboxylic acid
Traditional Namequinoxaline-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=NC2=CC=CC=C2N=C1
InChI Identifier
InChI=1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)
InChI KeyUPUZGXILYFKSGE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentQuinoxalines
Alternative Parents
Substituents
  • Quinoxaline
  • Pyrazine carboxylic acid
  • Pyrazine carboxylic acid or derivatives
  • Benzenoid
  • Pyrazine
  • Heteroaromatic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP0.48ALOGPS
logP1.34ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.54ChemAxon
pKa (Strongest Basic)0.027ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.08 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.33 m³·mol⁻¹ChemAxon
Polarizability16.63 ųChemAxon
Number of Rings2ChemAxon
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]+134.92630932474
DeepCCS[M-H]-132.27630932474
DeepCCS[M-2H]-168.08130932474
DeepCCS[M+Na]+143.14330932474
AllCCS[M+H]+137.532859911
AllCCS[M+H-H2O]+133.132859911
AllCCS[M+NH4]+141.632859911
AllCCS[M+Na]+142.832859911
AllCCS[M-H]-135.532859911
AllCCS[M+Na-2H]-135.832859911
AllCCS[M+HCOO]-136.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Quinoxalinecarboxylic acidOC(=O)C1=NC2=CC=CC=C2N=C12480.0Standard polar33892256
2-Quinoxalinecarboxylic acidOC(=O)C1=NC2=CC=CC=C2N=C11703.7Standard non polar33892256
2-Quinoxalinecarboxylic acidOC(=O)C1=NC2=CC=CC=C2N=C11655.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Quinoxalinecarboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0kna-1900000000-a0b2656d7014fa8051582021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Quinoxalinecarboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Quinoxalinecarboxylic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Quinoxalinecarboxylic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Quinoxalinecarboxylic acid 10V, Positive-QTOFsplash10-004i-0900000000-a7a8b4e3a67374cf3c262021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Quinoxalinecarboxylic acid 20V, Positive-QTOFsplash10-0a4i-0900000000-8dfab3601275f2c847a92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Quinoxalinecarboxylic acid 40V, Positive-QTOFsplash10-056r-2900000000-41c0ce7bfcff332954932021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Quinoxalinecarboxylic acid 10V, Negative-QTOFsplash10-00b9-0900000000-6e0435940c4c4b7833e42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Quinoxalinecarboxylic acid 20V, Negative-QTOFsplash10-004i-0900000000-3942f2e17597314489852021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Quinoxalinecarboxylic acid 40V, Negative-QTOFsplash10-004i-0900000000-92ad1adb0c25799beef62021-10-12Wishart 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 ID87301
KEGG Compound IDC18624
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound96695
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 ]