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Showing metabocard for 5-Methyl-1H-pyrazole-3-carboxylic acid (HMDB0246825)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:50:19 UTC
Update Date2021-09-26 22:56:08 UTC
HMDB IDHMDB0246825
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Methyl-1H-pyrazole-3-carboxylic acid
Description5-Methyl-1H-pyrazole-3-carboxylic acid belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid group. 5-Methyl-1H-pyrazole-3-carboxylic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 5-Methyl-1H-pyrazole-3-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-methyl-1h-pyrazole-3-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Methyl-1H-pyrazole-3-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 HMDB0246825 (5-Methyl-1H-pyrazole-3-carboxylic acid)


  Mrv1652309112101502D          

  9  9  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for HMDB0246825 (5-Methyl-1H-pyrazole-3-carboxylic acid)

HMDB0246825
     RDKit          3D
5-Methyl-1H-pyrazole-3-carboxylic acid
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.2365    0.8992    0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376    0.0346    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448    0.4683    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357   -0.6588    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837   -0.6664   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236   -1.7447   -0.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644    0.5133   -0.2870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439   -1.7182    0.3409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992   -1.2966    0.4906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940    0.9293   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407    0.4381    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106    1.8951    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009    1.4937    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124    1.3881   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907   -1.9751    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  2  0
  8  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  7 14  1  0
  9 15  1  0
M  END
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3D SDF for HMDB0246825 (5-Methyl-1H-pyrazole-3-carboxylic acid)


  Mrv1652309112101502D          

  9  9  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246825

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=NN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)

> <INCHI_KEY>
WSMQKESQZFQMFW-UHFFFAOYSA-N

> <FORMULA>
C5H6N2O2

> <MOLECULAR_WEIGHT>
126.115

> <EXACT_MASS>
126.042927441

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.826496373370261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-1H-pyrazole-3-carboxylic acid

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
0.5204243646666667

> <ALOGPS_LOGS>
-0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.27954341305928

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.12004198225157481

> <JCHEM_PKA_STRONGEST_BASIC>
3.6101054364438503

> <JCHEM_POLAR_SURFACE_AREA>
65.98

> <JCHEM_REFRACTIVITY>
31.779300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-1H-pyrazole-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246825 (5-Methyl-1H-pyrazole-3-carboxylic acid)

HMDB0246825
     RDKit          3D
5-Methyl-1H-pyrazole-3-carboxylic acid
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.2365    0.8992    0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376    0.0346    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448    0.4683    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357   -0.6588    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837   -0.6664   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236   -1.7447   -0.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644    0.5133   -0.2870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439   -1.7182    0.3409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992   -1.2966    0.4906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940    0.9293   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407    0.4381    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106    1.8951    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009    1.4937    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124    1.3881   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907   -1.9751    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  2  0
  8  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  7 14  1  0
  9 15  1  0
M  END
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PDB for HMDB0246825 (5-Methyl-1H-pyrazole-3-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       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.267  -1.375   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.109  -2.943   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0246825 (5-Methyl-1H-pyrazole-3-carboxylic acid)

COMPND    HMDB0246825
HETATM    1  C1  UNL     1      -2.237   0.899   0.487  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.038   0.035   0.382  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.245   0.468   0.153  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.036  -0.659   0.132  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.484  -0.666  -0.084  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.124  -1.745  -0.087  1.00  0.00           O  
HETATM    7  O2  UNL     1       3.164   0.513  -0.287  1.00  0.00           O  
HETATM    8  N1  UNL     1       0.244  -1.718   0.341  1.00  0.00           N  
HETATM    9  N2  UNL     1      -0.999  -1.297   0.491  1.00  0.00           N  
HETATM   10  H1  UNL     1      -2.694   0.929  -0.528  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.941   0.438   1.241  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.911   1.895   0.815  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.601   1.494   0.012  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.712   1.388  -0.038  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.791  -1.975   0.667  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    9
CONECT    3    4   13
CONECT    4    5    8    8
CONECT    5    6    6    7
CONECT    7   14
CONECT    8    9
CONECT    9   15
END
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SMILES for HMDB0246825 (5-Methyl-1H-pyrazole-3-carboxylic acid)

CC1=CC(=NN1)C(O)=O
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INCHI for HMDB0246825 (5-Methyl-1H-pyrazole-3-carboxylic acid)

InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
5-Methyl-1H-pyrazole-3-carboxylateGenerator
3-Methylpyrazole-5-carboxylic acidHMDB
5-Methylpyrazole-3-carboxylic acidHMDB
Chemical FormulaC5H6N2O2
Average Molecular Weight126.115
Monoisotopic Molecular Weight126.042927441
IUPAC Name5-methyl-1H-pyrazole-3-carboxylic acid
Traditional Name5-methyl-1H-pyrazole-3-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1=CC(=NN1)C(O)=O
InChI Identifier
InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)
InChI KeyWSMQKESQZFQMFW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPyrazole carboxylic acids and derivatives
Alternative Parents
Substituents
  • Pyrazole-3-carboxylic acid or derivatives
  • Pyrazole-5-carboxylic acid or derivatives
  • Heteroaromatic compound
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP0.31ALOGPS
logP0.52ChemAxon
logS-0.48ALOGPS
pKa (Strongest Acidic)0.12ChemAxon
pKa (Strongest Basic)3.61ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area65.98 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.78 m³·mol⁻¹ChemAxon
Polarizability11.83 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]+122.17930932474
DeepCCS[M-H]-119.00730932474
DeepCCS[M-2H]-155.8430932474
DeepCCS[M+Na]+130.76830932474
AllCCS[M+H]+126.132859911
AllCCS[M+H-H2O]+121.332859911
AllCCS[M+NH4]+130.532859911
AllCCS[M+Na]+131.832859911
AllCCS[M-H]-121.832859911
AllCCS[M+Na-2H]-123.932859911
AllCCS[M+HCOO]-126.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Methyl-1H-pyrazole-3-carboxylic acidCC1=CC(=NN1)C(O)=O2466.2Standard polar33892256
5-Methyl-1H-pyrazole-3-carboxylic acidCC1=CC(=NN1)C(O)=O1312.1Standard non polar33892256
5-Methyl-1H-pyrazole-3-carboxylic acidCC1=CC(=NN1)C(O)=O1508.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Methyl-1H-pyrazole-3-carboxylic acid,2TMS,isomer #1CC1=CC(C(=O)O[Si](C)(C)C)=NN1[Si](C)(C)C1501.3Semi standard non polar33892256
5-Methyl-1H-pyrazole-3-carboxylic acid,2TMS,isomer #1CC1=CC(C(=O)O[Si](C)(C)C)=NN1[Si](C)(C)C1560.1Standard non polar33892256
5-Methyl-1H-pyrazole-3-carboxylic acid,2TMS,isomer #1CC1=CC(C(=O)O[Si](C)(C)C)=NN1[Si](C)(C)C1728.0Standard polar33892256
5-Methyl-1H-pyrazole-3-carboxylic acid,2TBDMS,isomer #1CC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=NN1[Si](C)(C)C(C)(C)C2000.7Semi standard non polar33892256
5-Methyl-1H-pyrazole-3-carboxylic acid,2TBDMS,isomer #1CC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=NN1[Si](C)(C)C(C)(C)C1961.6Standard non polar33892256
5-Methyl-1H-pyrazole-3-carboxylic acid,2TBDMS,isomer #1CC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=NN1[Si](C)(C)C(C)(C)C1947.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methyl-1H-pyrazole-3-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0560-9300000000-124b52658d873bb3185d2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methyl-1H-pyrazole-3-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methyl-1H-pyrazole-3-carboxylic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methyl-1H-pyrazole-3-carboxylic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methyl-1H-pyrazole-3-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methyl-1H-pyrazole-3-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-Methyl-1H-pyrazole-3-carboxylic acid 10V, Positive-QTOFsplash10-001i-9500000000-c333409f2344504f756e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-1H-pyrazole-3-carboxylic acid 20V, Positive-QTOFsplash10-0f89-9100000000-29e464e731ee23bff4952021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-1H-pyrazole-3-carboxylic acid 40V, Positive-QTOFsplash10-0udi-9000000000-0ded8dc31157d97814872021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-1H-pyrazole-3-carboxylic acid 10V, Negative-QTOFsplash10-003r-9500000000-0f5cf119aaa666a2a31a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-1H-pyrazole-3-carboxylic acid 20V, Negative-QTOFsplash10-001i-9000000000-609b563c359c293bc3852021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-1H-pyrazole-3-carboxylic acid 40V, Negative-QTOFsplash10-001i-9000000000-bb80a943610a41c4d0362021-10-12Wishart 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 NMR13C NMR Spectrum (1D, 200 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, 300 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 NMR1H NMR Spectrum (1D, 400 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, 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 NMR1H NMR Spectrum (1D, 600 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, 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 NMR13C NMR Spectrum (1D, 800 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, 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 ID9439
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9822
PDB IDNot Available
ChEBI ID74739
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 ]