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Showing metabocard for Quinoxaline (HMDB0257053)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:42:50 UTC
Update Date2022-11-23 22:29:18 UTC
HMDB IDHMDB0257053
Secondary Accession NumbersNone
Metabolite Identification
Common NameQuinoxaline
Descriptionquinoxaline, also known as 1,4-benzodiazine or 1,4-naphthyridine, 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 a small amount of articles have been published on quinoxaline. This compound has been identified in human blood as reported by (PMID: 31557052 ). Quinoxaline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Quinoxaline 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 HMDB0257053 (Quinoxaline)


  Mrv1533004241511282D          

 10 11  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   -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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.8579   -1.6500    0.0000 N   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
    1.4289   -1.6500    0.0000 C   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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
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3D MOL for HMDB0257053 (Quinoxaline)

HMDB0257053
     RDKit          3D
QUINOXALINE
 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.2822   -0.6163    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091    0.7081    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    1.3304    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    0.6456    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    1.2394    0.2432 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513    0.6061   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754   -0.7182   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -1.3403   -0.4880 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356   -0.6802   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038   -1.2738   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599   -1.0769   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833    1.2980    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550    2.3661    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102    1.1041    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812   -1.2889   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604   -2.3034   -0.5679 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  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
  9  4  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  6 14  1  0
  7 15  1  0
 10 16  1  0
M  END
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3D SDF for HMDB0257053 (Quinoxaline)


  Mrv1533004241511282D          

 10 11  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   -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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.8579   -1.6500    0.0000 N   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
    1.4289   -1.6500    0.0000 C   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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257053

> <DATABASE_NAME>
hmdb

> <SMILES>
C1=CC=C2N=CC=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H

> <INCHI_KEY>
XSCHRSMBECNVNS-UHFFFAOYSA-N

> <FORMULA>
C8H6N2

> <MOLECULAR_WEIGHT>
130.15

> <EXACT_MASS>
130.053098201

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
13.331809103950713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
quinoxaline

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.2990783700000001

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.8644506778018155

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
37.4504

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinoxaline

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0257053 (Quinoxaline)

HMDB0257053
     RDKit          3D
QUINOXALINE
 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.2822   -0.6163    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091    0.7081    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    1.3304    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    0.6456    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    1.2394    0.2432 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513    0.6061   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754   -0.7182   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -1.3403   -0.4880 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356   -0.6802   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038   -1.2738   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599   -1.0769   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833    1.2980    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550    2.3661    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102    1.1041    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812   -1.2889   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604   -2.3034   -0.5679 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  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
  9  4  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  6 14  1  0
  7 15  1  0
 10 16  1  0
M  END
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PDB for HMDB0257053 (Quinoxaline)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.335   0.000   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9    1                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0257053 (Quinoxaline)

COMPND    HMDB0257053
HETATM    1  C1  UNL     1      -2.282  -0.616   0.007  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.209   0.708   0.381  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.980   1.330   0.461  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.198   0.646   0.169  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.400   1.239   0.243  1.00  0.00           N  
HETATM    6  C5  UNL     1       2.551   0.606  -0.031  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.475  -0.718  -0.405  1.00  0.00           C  
HETATM    8  N2  UNL     1       1.282  -1.340  -0.488  1.00  0.00           N  
HETATM    9  C7  UNL     1       0.136  -0.680  -0.206  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.104  -1.274  -0.277  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.260  -1.077  -0.047  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.083   1.298   0.621  1.00  0.00           H  
HETATM   13  H3  UNL     1      -0.855   2.366   0.748  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.510   1.104   0.034  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.381  -1.289  -0.642  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.160  -2.303  -0.568  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3   12
CONECT    3    4    4   13
CONECT    4    5    9
CONECT    5    6    6
CONECT    6    7   14
CONECT    7    8    8   15
CONECT    8    9
CONECT    9   10   10
CONECT   10   16
END
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SMILES for HMDB0257053 (Quinoxaline)

C1=CC=C2N=CC=NC2=C1
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INCHI for HMDB0257053 (Quinoxaline)

InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,4-BenzodiazineChEBI
1,4-DiazanaphthaleneChEBI
1,4-NaphthyridineChEBI
Benzo[a]pyrazineChEBI
BenzoparadiazineChEBI
BenzopyrazineChEBI
ChinoxalinChEBI
Chemical FormulaC8H6N2
Average Molecular Weight130.15
Monoisotopic Molecular Weight130.053098201
IUPAC Namequinoxaline
Traditional Namequinoxaline
CAS Registry NumberNot Available
SMILES
C1=CC=C2N=CC=NC2=C1
InChI Identifier
InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H
InChI KeyXSCHRSMBECNVNS-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
  • Benzenoid
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP1.12ALOGPS
logP1.3ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)1.86ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity37.45 m³·mol⁻¹ChemAxon
Polarizability13.33 ųChemAxon
Number of Rings2ChemAxon
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]+125.64630932474
DeepCCS[M-H]-122.58330932474
DeepCCS[M-2H]-159.4630932474
DeepCCS[M+Na]+134.68830932474
AllCCS[M+H]+126.832859911
AllCCS[M+H-H2O]+121.932859911
AllCCS[M+NH4]+131.432859911
AllCCS[M+Na]+132.732859911
AllCCS[M-H]-124.232859911
AllCCS[M+Na-2H]-125.432859911
AllCCS[M+HCOO]-126.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
QUINOXALINEC1=CC=C2N=CC=NC2=C11930.0Standard polar33892256
QUINOXALINEC1=CC=C2N=CC=NC2=C11179.3Standard non polar33892256
QUINOXALINEC1=CC=C2N=CC=NC2=C11253.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Quinoxaline GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-1900000000-d708a839538534544c8e2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Quinoxaline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoxaline 180V, Positive-QTOFsplash10-004j-9400000000-1da4aebbf47c0f75fe7b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoxaline 35V, Positive-QTOFsplash10-001i-0900000000-5405c9d718df32195a892021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoxaline 105V, Positive-QTOFsplash10-001i-1900000000-3d895dc94ed4a94f5de82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoxaline 90V, Positive-QTOFsplash10-001i-0900000000-409b6aba60f0fedab60c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoxaline 120V, Positive-QTOFsplash10-0fai-4900000000-20965846b803274f11412021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoxaline 150V, Positive-QTOFsplash10-004j-9700000000-87bc4f09b711150cf6052021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoxaline 25V, Positive-QTOFsplash10-001i-0900000000-2f12d5f134c053c826502021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoxaline 35V, Positive-QTOFsplash10-0udi-0900000000-88d82ee86cfa6fc8cf082021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoxaline 30V, Positive-QTOFsplash10-0udi-0900000000-d4c7faab0f209a8c68682021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoxaline 45V, Positive-QTOFsplash10-0udi-0900000000-9a25a5160e56001bedf42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoxaline 75V, Positive-QTOFsplash10-001i-0900000000-64fc5c7ba5641e3283782021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoxaline 60V, Positive-QTOFsplash10-001i-0900000000-8f8830c48ecfc45b09e92021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinoxaline 10V, Positive-QTOFsplash10-001i-0900000000-e8440a99538ff6788bee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinoxaline 20V, Positive-QTOFsplash10-001i-0900000000-e8440a99538ff6788bee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinoxaline 40V, Positive-QTOFsplash10-001i-5900000000-785f5a1f0621064009af2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinoxaline 10V, Negative-QTOFsplash10-004i-0900000000-1e0070fbaf842bf9302f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinoxaline 20V, Negative-QTOFsplash10-004i-0900000000-1e0070fbaf842bf9302f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinoxaline 40V, Negative-QTOFsplash10-004i-0900000000-482964a2e7ca4d67c9322016-08-03Wishart 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 NMR1H NMR Spectrum (1D, 1000 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 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 NMR13C NMR Spectrum (1D, 300 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 NMR1H NMR Spectrum (1D, 400 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, 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 NMR13C NMR Spectrum (1D, 600 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 NMR1H NMR Spectrum (1D, 700 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, 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 IDC00051823
Chemspider ID21106470
KEGG Compound IDC18575
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkQuinoxaline
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID36616
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1049931
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 ]