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Showing metabocard for 4-Hydroxymethylpyrazole (HMDB0060768)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-04 18:58:17 UTC
Update Date2023-02-21 17:30:14 UTC
HMDB IDHMDB0060768
Secondary Accession Numbers
  • HMDB60768
Metabolite Identification
Common Name4-Hydroxymethylpyrazole
Description4-Hydroxymethylpyrazole belongs to the class of organic compounds known as pyrazoles. Pyrazoles are compounds containing a pyrazole ring, which is a five-member aromatic ring with two nitrogen atoms (at positions 1 and 2) and three carbon atoms. 4-Hydroxymethylpyrazole is a metabolite of fomepizole. 4-Hydroxymethylpyrazole is a moderately basic 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. Apart from medical uses, the role of 4-methylpyrazole in coordination chemistry has been studied.
Structure
Data?1677000614
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060768 (4-Hydroxymethylpyrazole)


  Mrv0541 07041311582D          

  7  7  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    1.9393    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
    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
  4  1  2  0  0  0  0
  4  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  3  1  0  0  0  0
M  END
Download

3D MOL for HMDB0060768 (4-Hydroxymethylpyrazole)

HMDB0060768
     RDKit          3D
4-Hydroxymethylpyrazole
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.1045   -0.7032   -0.8397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914    0.2178    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024    0.0660    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744   -0.7723    1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -0.5833    0.7927 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488    0.3030   -0.1612 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423    0.7323   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417   -1.1647   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804    1.2554   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906   -0.0177    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847   -1.4226    1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790    0.6310   -0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096    1.4583   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  3  2  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  4 11  1  0
  6 12  1  0
  7 13  1  0
M  END
Download

3D SDF for HMDB0060768 (4-Hydroxymethylpyrazole)


  Mrv0541 07041311582D          

  7  7  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    1.9393    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
    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
  4  1  2  0  0  0  0
  4  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  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060768

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1=CNN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O/c7-3-4-1-5-6-2-4/h1-2,7H,3H2,(H,5,6)

> <INCHI_KEY>
JRMKJOOJKCAEJK-UHFFFAOYSA-N

> <FORMULA>
C4H6N2O

> <MOLECULAR_WEIGHT>
98.1032

> <EXACT_MASS>
98.048012824

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.479567823410207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-pyrazol-4-ylmethanol

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-0.4899199593333333

> <ALOGPS_LOGS>
0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.20578507120561

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.97816994789165

> <JCHEM_PKA_STRONGEST_BASIC>
1.8247172065059214

> <JCHEM_POLAR_SURFACE_AREA>
48.91

> <JCHEM_REFRACTIVITY>
26.5613

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H-pyrazol-4-ylmethanol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060768 (4-Hydroxymethylpyrazole)

HMDB0060768
     RDKit          3D
4-Hydroxymethylpyrazole
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.1045   -0.7032   -0.8397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914    0.2178    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024    0.0660    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744   -0.7723    1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -0.5833    0.7927 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488    0.3030   -0.1612 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423    0.7323   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417   -1.1647   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804    1.2554   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906   -0.0177    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847   -1.4226    1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790    0.6310   -0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096    1.4583   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  3  2  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  4 11  1  0
  6 12  1  0
  7 13  1  0
M  END
Download

PDB for HMDB0060768 (4-Hydroxymethylpyrazole)

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   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   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
CONECT    1    4    5                                                       
CONECT    2    4    6                                                       
CONECT    3    4    7                                                       
CONECT    4    1    2    3                                                  
CONECT    5    1    6                                                       
CONECT    6    2    5                                                       
CONECT    7    3                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0060768 (4-Hydroxymethylpyrazole)

COMPND    HMDB0060768
HETATM    1  O1  UNL     1      -2.105  -0.703  -0.840  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.591   0.218   0.097  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.102   0.066   0.190  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.574  -0.772   1.054  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.872  -0.583   0.793  1.00  0.00           N  
HETATM    6  N2  UNL     1       2.049   0.303  -0.161  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.842   0.732  -0.564  1.00  0.00           C  
HETATM    8  H1  UNL     1      -1.342  -1.165  -1.265  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.780   1.255  -0.248  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.091  -0.018   1.056  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.085  -1.423   1.770  1.00  0.00           H  
HETATM   12  H5  UNL     1       2.979   0.631  -0.554  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.610   1.458  -1.328  1.00  0.00           H  
CONECT    1    2    8
CONECT    2    3    9   10
CONECT    3    4    7    7
CONECT    4    5    5   11
CONECT    5    6
CONECT    6    7   12
CONECT    7   13
END
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SMILES for HMDB0060768 (4-Hydroxymethylpyrazole)

OCC1=CNN=C1
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INCHI for HMDB0060768 (4-Hydroxymethylpyrazole)

InChI=1S/C4H6N2O/c7-3-4-1-5-6-2-4/h1-2,7H,3H2,(H,5,6)
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC4H6N2O
Average Molecular Weight98.1032
Monoisotopic Molecular Weight98.048012824
IUPAC Name1H-pyrazol-4-ylmethanol
Traditional Name1H-pyrazol-4-ylmethanol
CAS Registry Number25222-43-9
SMILES
OCC1=CNN=C1
InChI Identifier
InChI=1S/C4H6N2O/c7-3-4-1-5-6-2-4/h1-2,7H,3H2,(H,5,6)
InChI KeyJRMKJOOJKCAEJK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazoles. Pyrazoles are compounds containing a pyrazole ring, which is a five-member aromatic ring with two nitrogen atoms (at positions 1 and 2) and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPyrazoles
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Pyrazole
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • 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 Solubility347 g/LALOGPS
logP-0.61ALOGPS
logP-0.49ChemAxon
logS0.55ALOGPS
pKa (Strongest Acidic)13.98ChemAxon
pKa (Strongest Basic)1.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area48.91 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.56 m³·mol⁻¹ChemAxon
Polarizability9.48 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]+117.49131661259
DarkChem[M-H]-112.99131661259
DeepCCS[M+H]+121.39530932474
DeepCCS[M-H]-119.20430932474
DeepCCS[M-2H]-155.05430932474
DeepCCS[M+Na]+129.58130932474
AllCCS[M+H]+121.932859911
AllCCS[M+H-H2O]+116.932859911
AllCCS[M+NH4]+126.632859911
AllCCS[M+Na]+127.932859911
AllCCS[M-H]-118.132859911
AllCCS[M+Na-2H]-121.232859911
AllCCS[M+HCOO]-124.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-HydroxymethylpyrazoleOCC1=CNN=C12546.4Standard polar33892256
4-HydroxymethylpyrazoleOCC1=CNN=C11225.7Standard non polar33892256
4-HydroxymethylpyrazoleOCC1=CNN=C11267.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Hydroxymethylpyrazole,1TMS,isomer #1C[Si](C)(C)OCC1=C[NH]N=C11236.1Semi standard non polar33892256
4-Hydroxymethylpyrazole,1TMS,isomer #2C[Si](C)(C)N1C=C(CO)C=N11280.2Semi standard non polar33892256
4-Hydroxymethylpyrazole,2TMS,isomer #1C[Si](C)(C)OCC1=CN([Si](C)(C)C)N=C11342.6Semi standard non polar33892256
4-Hydroxymethylpyrazole,2TMS,isomer #1C[Si](C)(C)OCC1=CN([Si](C)(C)C)N=C11385.8Standard non polar33892256
4-Hydroxymethylpyrazole,2TMS,isomer #1C[Si](C)(C)OCC1=CN([Si](C)(C)C)N=C11506.0Standard polar33892256
4-Hydroxymethylpyrazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=C[NH]N=C11466.8Semi standard non polar33892256
4-Hydroxymethylpyrazole,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=C(CO)C=N11531.5Semi standard non polar33892256
4-Hydroxymethylpyrazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CN([Si](C)(C)C(C)(C)C)N=C11781.5Semi standard non polar33892256
4-Hydroxymethylpyrazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CN([Si](C)(C)C(C)(C)C)N=C11789.8Standard non polar33892256
4-Hydroxymethylpyrazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CN([Si](C)(C)C(C)(C)C)N=C11738.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxymethylpyrazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-00l2-9000000000-c3b988b9cdf227e3f6652017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxymethylpyrazole GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9200000000-6a36edf3b98e6a14a5ce2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxymethylpyrazole 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-Hydroxymethylpyrazole 10V, Positive-QTOFsplash10-000t-9000000000-4b7a3f4d4f8b5dbb22e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxymethylpyrazole 20V, Positive-QTOFsplash10-0uk9-9000000000-927fc81473afe65ac4242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxymethylpyrazole 40V, Positive-QTOFsplash10-0udi-9000000000-2139e3cffd065828b0ec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxymethylpyrazole 10V, Negative-QTOFsplash10-0002-9000000000-e6c78faea3f299462e0b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxymethylpyrazole 20V, Negative-QTOFsplash10-014i-9000000000-a0dc8b19c0c3c88658622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxymethylpyrazole 40V, Negative-QTOFsplash10-014i-9000000000-d64ffa7e4a924c706d9a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxymethylpyrazole 10V, Positive-QTOFsplash10-000t-9000000000-36dcbe28bdd292300c7e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxymethylpyrazole 20V, Positive-QTOFsplash10-0kai-9000000000-f41ee5d18a15d7107b792021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxymethylpyrazole 40V, Positive-QTOFsplash10-0f79-9000000000-52130d578a787546730a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxymethylpyrazole 10V, Negative-QTOFsplash10-00kb-9000000000-6397fe1e276cc2a2d9c12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxymethylpyrazole 20V, Negative-QTOFsplash10-0ldi-9000000000-dfee7043713db17323c02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxymethylpyrazole 40V, Negative-QTOFsplash10-0gbc-9000000000-f25c153445dffb0b14ab2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H 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 Compound3015210
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