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Showing metabocard for 4-Carboxypyrazole (HMDB0060760)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-04 18:57:49 UTC
Update Date2023-02-21 17:30:14 UTC
HMDB IDHMDB0060760
Secondary Accession Numbers
  • HMDB60760
Metabolite Identification
Common Name4-Carboxypyrazole
Description4-Carboxypyrazole 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. 4-Carboxypyrazole is an extremely weak basic (essentially neutral) compound (based on its pKa). It may be used alone or in combination with hemodialysis. Fomepizole or 4-methylpyrazole is indicated for use as an antidote in confirmed or suspected methanol or ethylene glycol poisoning. 4-Carboxypyrazole is a metabolite of fomepizole. Apart from medical uses, the role of 4-methylpyrazole in coordination chemistry has been studied.
Structure
Data?1677000613
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060760 (4-Carboxypyrazole)


  Mrv0541 07041311572D          

  8  8  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   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
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
M  END
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3D MOL for HMDB0060760 (4-Carboxypyrazole)

HMDB0060760
     RDKit          3D
4-Carboxypyrazole
 12 12  0  0  0  0  0  0  0  0999 V2000
    1.8956   -1.4825   -0.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252   -0.3199   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    0.7329   -0.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979   -0.0146   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804    1.2007    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045    0.9902    0.2658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904   -0.2757    0.0271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342   -0.9183   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    0.6650    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    2.1150    0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615   -0.7110    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486   -1.9817   -0.4049 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  3  9  1  0
  5 10  1  0
  7 11  1  0
  8 12  1  0
M  END
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3D SDF for HMDB0060760 (4-Carboxypyrazole)


  Mrv0541 07041311572D          

  8  8  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   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
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060760

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CNN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4N2O2/c7-4(8)3-1-5-6-2-3/h1-2H,(H,5,6)(H,7,8)

> <INCHI_KEY>
IMBBXSASDSZJSX-UHFFFAOYSA-N

> <FORMULA>
C4H4N2O2

> <MOLECULAR_WEIGHT>
112.0868

> <EXACT_MASS>
112.027277382

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.519025142943725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-pyrazole-4-carboxylic acid

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-0.06498728399999995

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.307794451461106

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.434172871091233

> <JCHEM_PKA_STRONGEST_BASIC>
0.943703263085337

> <JCHEM_POLAR_SURFACE_AREA>
65.98

> <JCHEM_REFRACTIVITY>
27.0016

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H-pyrazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060760 (4-Carboxypyrazole)

HMDB0060760
     RDKit          3D
4-Carboxypyrazole
 12 12  0  0  0  0  0  0  0  0999 V2000
    1.8956   -1.4825   -0.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252   -0.3199   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    0.7329   -0.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979   -0.0146   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804    1.2007    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045    0.9902    0.2658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904   -0.2757    0.0271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342   -0.9183   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    0.6650    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    2.1150    0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615   -0.7110    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486   -1.9817   -0.4049 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  3  9  1  0
  5 10  1  0
  7 11  1  0
  8 12  1  0
M  END
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PDB for HMDB0060760 (4-Carboxypyrazole)

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    3    6                                                       
CONECT    3    1    2    4                                                  
CONECT    4    3    7    8                                                  
CONECT    5    1    6                                                       
CONECT    6    2    5                                                       
CONECT    7    4                                                            
CONECT    8    4                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0060760 (4-Carboxypyrazole)

COMPND    HMDB0060760
HETATM    1  O1  UNL     1       1.896  -1.482  -0.489  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.525  -0.320  -0.227  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.411   0.733  -0.073  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.098  -0.015  -0.068  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.480   1.201   0.219  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.805   0.990   0.266  1.00  0.00           N  
HETATM    7  N2  UNL     1      -2.090  -0.276   0.027  1.00  0.00           N  
HETATM    8  C4  UNL     1      -0.934  -0.918  -0.182  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.217   0.665   0.560  1.00  0.00           H  
HETATM   10  H2  UNL     1       0.073   2.115   0.368  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.062  -0.711   0.004  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.849  -1.982  -0.405  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    9
CONECT    4    5    8    8
CONECT    5    6    6   10
CONECT    6    7
CONECT    7    8   11
CONECT    8   12
END
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SMILES for HMDB0060760 (4-Carboxypyrazole)

OC(=O)C1=CNN=C1
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INCHI for HMDB0060760 (4-Carboxypyrazole)

InChI=1S/C4H4N2O2/c7-4(8)3-1-5-6-2-3/h1-2H,(H,5,6)(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-CarboxypyrazoleMeSH
1H-Pyrazole-4-carboxylateGenerator
Chemical FormulaC4H4N2O2
Average Molecular Weight112.0868
Monoisotopic Molecular Weight112.027277382
IUPAC Name1H-pyrazole-4-carboxylic acid
Traditional Name1H-pyrazole-4-carboxylic acid
CAS Registry Number37718-11-9
SMILES
OC(=O)C1=CNN=C1
InChI Identifier
InChI=1S/C4H4N2O2/c7-4(8)3-1-5-6-2-3/h1-2H,(H,5,6)(H,7,8)
InChI KeyIMBBXSASDSZJSX-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-4-carboxylic acid or derivatives
  • Heteroaromatic compound
  • Vinylogous amide
  • 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 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
Water Solubility75.1 g/LALOGPS
logP-0.25ALOGPS
logP-0.065ChemAxon
logS-0.17ALOGPS
pKa (Strongest Acidic)3.43ChemAxon
pKa (Strongest Basic)0.94ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area65.98 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity27 m³·mol⁻¹ChemAxon
Polarizability9.52 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
DarkChem[M+H]+121.51431661259
DarkChem[M-H]-114.1131661259
DeepCCS[M+H]+120.4130932474
DeepCCS[M-H]-117.96730932474
DeepCCS[M-2H]-154.26530932474
DeepCCS[M+Na]+129.03630932474
AllCCS[M+H]+124.832859911
AllCCS[M+H-H2O]+119.932859911
AllCCS[M+NH4]+129.332859911
AllCCS[M+Na]+130.632859911
AllCCS[M-H]-117.532859911
AllCCS[M+Na-2H]-120.132859911
AllCCS[M+HCOO]-122.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-CarboxypyrazoleOC(=O)C1=CNN=C12721.9Standard polar33892256
4-CarboxypyrazoleOC(=O)C1=CNN=C11566.2Standard non polar33892256
4-CarboxypyrazoleOC(=O)C1=CNN=C11450.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Carboxypyrazole,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=C[NH]N=C11272.8Semi standard non polar33892256
4-Carboxypyrazole,1TMS,isomer #2C[Si](C)(C)N1C=C(C(=O)O)C=N11399.4Semi standard non polar33892256
4-Carboxypyrazole,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CN([Si](C)(C)C)N=C11418.0Semi standard non polar33892256
4-Carboxypyrazole,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CN([Si](C)(C)C)N=C11513.4Standard non polar33892256
4-Carboxypyrazole,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CN([Si](C)(C)C)N=C11686.0Standard polar33892256
4-Carboxypyrazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=C[NH]N=C11558.2Semi standard non polar33892256
4-Carboxypyrazole,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=C(C(=O)O)C=N11673.4Semi standard non polar33892256
4-Carboxypyrazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CN([Si](C)(C)C(C)(C)C)N=C11901.0Semi standard non polar33892256
4-Carboxypyrazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CN([Si](C)(C)C(C)(C)C)N=C11875.4Standard non polar33892256
4-Carboxypyrazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CN([Si](C)(C)C(C)(C)C)N=C11892.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Carboxypyrazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9500000000-94429e6e60c668ee97082017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Carboxypyrazole GC-MS (1 TMS) - 70eV, Positivesplash10-00xs-9300000000-fb5b3000bb78de3e90312017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Carboxypyrazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Carboxypyrazole 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 - 4-Carboxypyrazole 10V, Positive-QTOFsplash10-03di-5900000000-c95620fb7702b93b97a02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Carboxypyrazole 20V, Positive-QTOFsplash10-014i-9100000000-d90e95a65d0d1704d2f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Carboxypyrazole 40V, Positive-QTOFsplash10-014i-9000000000-1459d27c4c2927b25e352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Carboxypyrazole 10V, Negative-QTOFsplash10-03di-2900000000-fdd814e5c2c6357411fa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Carboxypyrazole 20V, Negative-QTOFsplash10-014i-9300000000-f658ca9830473cab1aa42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Carboxypyrazole 40V, Negative-QTOFsplash10-014l-9000000000-e5922deb5a7e9053cc712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Carboxypyrazole 10V, Positive-QTOFsplash10-03di-3900000000-814e1ff85b94c8ef48622021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Carboxypyrazole 20V, Positive-QTOFsplash10-0002-9000000000-5a64beb3368c07c1d38f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Carboxypyrazole 40V, Positive-QTOFsplash10-0uxr-9000000000-1f16d7370ddb8e0833d62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Carboxypyrazole 10V, Negative-QTOFsplash10-014i-9100000000-2417dad927d8456785f12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Carboxypyrazole 20V, Negative-QTOFsplash10-014i-9000000000-d62018a6f02c7e00f5422021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Carboxypyrazole 40V, Negative-QTOFsplash10-014i-9000000000-fd4be05796346b2740062021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3015937
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 ReferencesNot Available