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Showing metabocard for 5-Hydroxypyrazine-2-carboxylic acid (HMDB0246812)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:49:31 UTC
Update Date2021-09-26 22:56:07 UTC
HMDB IDHMDB0246812
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Hydroxypyrazine-2-carboxylic acid
Description5-Hydroxypyrazine-2-carboxylic acid belongs to the class of organic compounds known as pyrazine carboxylic acids. These are heterocyclic compounds containing a pyrazine ring substituted by one or more carboxylic acid groups. Based on a literature review a significant number of articles have been published on 5-Hydroxypyrazine-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-hydroxypyrazine-2-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Hydroxypyrazine-2-carboxylic 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246812 (5-Hydroxypyrazine-2-carboxylic acid)


  Mrv1652309112101492D          

 10 10  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 N   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   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
  5  7  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for HMDB0246812 (5-Hydroxypyrazine-2-carboxylic acid)

HMDB0246812
     RDKit          3D
5-Hydroxypyrazine-2-carboxylic acid
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.6603   -1.3564   -1.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609   -0.3096   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808    0.8730   -0.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6575   -0.2818   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    0.8776    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883    0.8792    0.4416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -0.2491    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395   -0.2319    0.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791   -1.4137    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0784   -1.4146   -0.2687 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189    1.3940    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763    1.8008    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899    1.7540    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688   -2.3215    0.1014 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  9 14  1  0
M  END
Download

3D SDF for HMDB0246812 (5-Hydroxypyrazine-2-carboxylic acid)


  Mrv1652309112101492D          

 10 10  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 N   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   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
  5  7  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246812

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CNC(=O)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N2O3/c8-4-2-6-3(1-7-4)5(9)10/h1-2H,(H,7,8)(H,9,10)

> <INCHI_KEY>
CGQFCIHUUCMACC-UHFFFAOYSA-N

> <FORMULA>
C5H4N2O3

> <MOLECULAR_WEIGHT>
140.098

> <EXACT_MASS>
140.022191997

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.628981935182281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-oxo-4,5-dihydropyrazine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-0.6662376249999998

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.642652502033995

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6991712922907682

> <JCHEM_PKA_STRONGEST_BASIC>
-6.041489257662377

> <JCHEM_POLAR_SURFACE_AREA>
78.76

> <JCHEM_REFRACTIVITY>
31.886600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-oxo-4H-pyrazine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246812 (5-Hydroxypyrazine-2-carboxylic acid)

HMDB0246812
     RDKit          3D
5-Hydroxypyrazine-2-carboxylic acid
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.6603   -1.3564   -1.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609   -0.3096   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808    0.8730   -0.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6575   -0.2818   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    0.8776    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883    0.8792    0.4416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -0.2491    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395   -0.2319    0.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791   -1.4137    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0784   -1.4146   -0.2687 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189    1.3940    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763    1.8008    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899    1.7540    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688   -2.3215    0.1014 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  9 14  1  0
M  END
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PDB for HMDB0246812 (5-Hydroxypyrazine-2-carboxylic acid)

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  N   UNK     0      -0.000   0.000   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    1                                                       
CONECT    8    2    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0246812 (5-Hydroxypyrazine-2-carboxylic acid)

COMPND    HMDB0246812
HETATM    1  O1  UNL     1       2.660  -1.356  -1.012  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.061  -0.310  -0.674  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.781   0.873  -0.678  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.657  -0.282  -0.284  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.010   0.878   0.085  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.288   0.879   0.442  1.00  0.00           N  
HETATM    7  C4  UNL     1      -2.021  -0.249   0.457  1.00  0.00           C  
HETATM    8  O3  UNL     1      -3.240  -0.232   0.795  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.379  -1.414   0.089  1.00  0.00           C  
HETATM   10  N2  UNL     1      -0.078  -1.415  -0.269  1.00  0.00           N  
HETATM   11  H1  UNL     1       3.019   1.394   0.144  1.00  0.00           H  
HETATM   12  H2  UNL     1       0.576   1.801   0.081  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.790   1.754   0.724  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.969  -2.322   0.101  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   11
CONECT    4    5    5   10
CONECT    5    6   12
CONECT    6    7   13
CONECT    7    8    8    9
CONECT    9   10   10   14
END
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SMILES for HMDB0246812 (5-Hydroxypyrazine-2-carboxylic acid)

OC(=O)C1=CNC(=O)C=N1
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INCHI for HMDB0246812 (5-Hydroxypyrazine-2-carboxylic acid)

InChI=1S/C5H4N2O3/c8-4-2-6-3(1-7-4)5(9)10/h1-2H,(H,7,8)(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
5-Hydroxypyrazine-2-carboxylateGenerator
5-Hydroxypyrazinoic acidHMDB
Chemical FormulaC5H4N2O3
Average Molecular Weight140.098
Monoisotopic Molecular Weight140.022191997
IUPAC Name5-oxo-4,5-dihydropyrazine-2-carboxylic acid
Traditional Name5-oxo-4H-pyrazine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CNC(=O)C=N1
InChI Identifier
InChI=1S/C5H4N2O3/c8-4-2-6-3(1-7-4)5(9)10/h1-2H,(H,7,8)(H,9,10)
InChI KeyCGQFCIHUUCMACC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazine carboxylic acids. These are heterocyclic compounds containing a pyrazine ring substituted by one or more carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrazines
Direct ParentPyrazine carboxylic acids
Alternative Parents
Substituents
  • Pyrazine carboxylic acid
  • Vinylogous amide
  • Heteroaromatic compound
  • Lactam
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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-1.1ALOGPS
logP-0.67ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)2.7ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area78.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.89 m³·mol⁻¹ChemAxon
Polarizability11.63 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]+125.75530932474
DeepCCS[M-H]-121.92630932474
DeepCCS[M-2H]-159.34930932474
DeepCCS[M+Na]+134.85730932474
AllCCS[M+H]+132.532859911
AllCCS[M+H-H2O]+128.132859911
AllCCS[M+NH4]+136.732859911
AllCCS[M+Na]+137.932859911
AllCCS[M-H]-124.832859911
AllCCS[M+Na-2H]-126.532859911
AllCCS[M+HCOO]-128.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Hydroxypyrazine-2-carboxylic acidOC(=O)C1=CNC(=O)C=N12152.9Standard polar33892256
5-Hydroxypyrazine-2-carboxylic acidOC(=O)C1=CNC(=O)C=N11405.4Standard non polar33892256
5-Hydroxypyrazine-2-carboxylic acidOC(=O)C1=CNC(=O)C=N11742.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Hydroxypyrazine-2-carboxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CN([Si](C)(C)C)C(=O)C=N11730.7Semi standard non polar33892256
5-Hydroxypyrazine-2-carboxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CN([Si](C)(C)C)C(=O)C=N11746.1Standard non polar33892256
5-Hydroxypyrazine-2-carboxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CN([Si](C)(C)C)C(=O)C=N12072.4Standard polar33892256
5-Hydroxypyrazine-2-carboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CN([Si](C)(C)C(C)(C)C)C(=O)C=N12149.3Semi standard non polar33892256
5-Hydroxypyrazine-2-carboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CN([Si](C)(C)C(C)(C)C)C(=O)C=N12162.0Standard non polar33892256
5-Hydroxypyrazine-2-carboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CN([Si](C)(C)C(C)(C)C)C(=O)C=N12265.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxypyrazine-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-052g-9400000000-b1fd120c18a503e188612021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxypyrazine-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxypyrazine-2-carboxylic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxypyrazine-2-carboxylic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxypyrazine-2-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxypyrazine-2-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxypyrazine-2-carboxylic acid 10V, Positive-QTOFsplash10-0006-0900000000-f407765a8cdf25c5ca442021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxypyrazine-2-carboxylic acid 20V, Positive-QTOFsplash10-006t-9200000000-d3033dbc2385b59b41532021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxypyrazine-2-carboxylic acid 40V, Positive-QTOFsplash10-00kf-9000000000-702180112b090cb042b32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxypyrazine-2-carboxylic acid 10V, Negative-QTOFsplash10-0002-9000000000-9713a99803f3ff96ed7f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxypyrazine-2-carboxylic acid 20V, Negative-QTOFsplash10-0002-9100000000-69e5f3409fb8deb952a82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxypyrazine-2-carboxylic acid 40V, Negative-QTOFsplash10-0006-9000000000-b4f69bca990f381f10482021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C 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 NMR1H NMR Spectrum (1D, 500 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 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 NMR13C NMR Spectrum (1D, 700 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 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 NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H 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 ID142126
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound161825
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 ]