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Showing metabocard for 1H-Imidazole-1-acetic acid (HMDB0029736)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:32:19 UTC
Update Date2023-02-21 17:19:10 UTC
HMDB IDHMDB0029736
Secondary Accession Numbers
  • HMDB29736
Metabolite Identification
Common Name1H-Imidazole-1-acetic acid
Description1H-Imidazole-1-acetic acid, also known as 2-(imidazol-1-yl)acetate, belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. 1H-Imidazole-1-acetic 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 a significant number of articles have been published on 1H-Imidazole-1-acetic acid.
Structure
Data?1676999950
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029736 (1H-Imidazole-1-acetic acid)


  Mrv0541 02241219392D          

  9  9  0  0  0  0            999 V2000
    0.4342    1.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293    0.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342   -0.3944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293   -1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195   -0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195   -0.0007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293    0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    0.3153    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
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  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
M  END
Download

3D MOL for HMDB0029736 (1H-Imidazole-1-acetic acid)

HMDB0029736
     RDKit          3D
1H-Imidazole-1-acetic acid
 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.7814    1.5266    1.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547    0.5677    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -0.3729    0.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362    0.3998   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970   -0.0452   -0.3471 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403    0.7568   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -0.0458    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803   -1.3150    0.2129 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946   -1.3107   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643   -1.1010    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393    1.3665   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348   -0.3371   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578    1.8582   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002    0.2880    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -2.2357   -0.3105 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
M  END
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3D SDF for HMDB0029736 (1H-Imidazole-1-acetic acid)


  Mrv0541 02241219392D          

  9  9  0  0  0  0            999 V2000
    0.4342    1.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293    0.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342   -0.3944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293   -1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195   -0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195   -0.0007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293    0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    0.3153    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
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  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
M  END
> <DATABASE_ID>
HMDB0029736

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CN1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)

> <INCHI_KEY>
QAFBDRSXXHEXGB-UHFFFAOYSA-N

> <FORMULA>
C5H6N2O2

> <MOLECULAR_WEIGHT>
126.1133

> <EXACT_MASS>
126.042927446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.384571419730754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1H-imidazol-1-yl)acetic acid

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-1.2594636858592285

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.490805193131413

> <JCHEM_PKA_STRONGEST_BASIC>
6.804199549401913

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
29.994099999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imidazoleacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029736 (1H-Imidazole-1-acetic acid)

HMDB0029736
     RDKit          3D
1H-Imidazole-1-acetic acid
 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.7814    1.5266    1.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547    0.5677    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -0.3729    0.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362    0.3998   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970   -0.0452   -0.3471 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403    0.7568   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -0.0458    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803   -1.3150    0.2129 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946   -1.3107   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643   -1.1010    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393    1.3665   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348   -0.3371   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578    1.8582   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002    0.2880    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -2.2357   -0.3105 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
M  END
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PDB for HMDB0029736 (1H-Imidazole-1-acetic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.811   1.916   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.548   0.589   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.663  -0.736   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -0.811  -0.736   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.548  -1.916   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.023  -1.474   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -3.023  -0.001   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.548   0.441   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.023   0.589   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    4    7                                                       
CONECT    9    2                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0029736 (1H-Imidazole-1-acetic acid)

COMPND    HMDB0029736
HETATM    1  O1  UNL     1      -1.781   1.527   1.205  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.855   0.568   0.400  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.853  -0.373   0.615  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.936   0.400  -0.756  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.397  -0.045  -0.347  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.440   0.757  -0.075  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.502  -0.046   0.280  1.00  0.00           C  
HETATM    8  N2  UNL     1       2.080  -1.315   0.213  1.00  0.00           N  
HETATM    9  C5  UNL     1       0.795  -1.311  -0.170  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.764  -1.101   1.285  1.00  0.00           H  
HETATM   11  H2  UNL     1      -0.839   1.366  -1.300  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.335  -0.337  -1.479  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.458   1.858  -0.124  1.00  0.00           H  
HETATM   14  H5  UNL     1       3.500   0.288   0.563  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.191  -2.236  -0.310  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   10
CONECT    4    5   11   12
CONECT    5    6    9
CONECT    6    7    7   13
CONECT    7    8   14
CONECT    8    9    9
CONECT    9   15
END
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SMILES for HMDB0029736 (1H-Imidazole-1-acetic acid)

OC(=O)CN1C=CN=C1
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INCHI for HMDB0029736 (1H-Imidazole-1-acetic acid)

InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-(Imidazol-1-yl)acetic acidChEBI
2-(Imidazol-1-yl)acetateGenerator
1H-Imidazole-1-acetateGenerator
1-Imidazolylacetic acidHMDB
1H-Imidazol-1-ylacetic acidHMDB
Imidazol-1-yl-acetic acidHMDB
Imidazol-1-ylacetateHMDB
Chemical FormulaC5H6N2O2
Average Molecular Weight126.1133
Monoisotopic Molecular Weight126.042927446
IUPAC Name2-(1H-imidazol-1-yl)acetic acid
Traditional Nameimidazoleacetic acid
CAS Registry Number22884-10-2
SMILES
OC(=O)CN1C=CN=C1
InChI Identifier
InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)
InChI KeyQAFBDRSXXHEXGB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Imidazolyl carboxylic acid derivative
  • N-substituted imidazole
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point268 - 269 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.71 g/LALOGPS
logP-0.56ALOGPS
logP-1.3ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)3.49ChemAxon
pKa (Strongest Basic)6.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.12 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity29.99 m³·mol⁻¹ChemAxon
Polarizability11.38 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]+125.81131661259
DarkChem[M-H]-118.74131661259
DeepCCS[M+H]+122.11630932474
DeepCCS[M-H]-119.17230932474
DeepCCS[M-2H]-155.91530932474
DeepCCS[M+Na]+130.88130932474
AllCCS[M+H]+127.832859911
AllCCS[M+H-H2O]+123.232859911
AllCCS[M+NH4]+132.132859911
AllCCS[M+Na]+133.332859911
AllCCS[M-H]-122.232859911
AllCCS[M+Na-2H]-124.432859911
AllCCS[M+HCOO]-126.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1H-Imidazole-1-acetic acidOC(=O)CN1C=CN=C12529.5Standard polar33892256
1H-Imidazole-1-acetic acidOC(=O)CN1C=CN=C11139.4Standard non polar33892256
1H-Imidazole-1-acetic acidOC(=O)CN1C=CN=C11440.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1H-Imidazole-1-acetic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CN1C=CN=C11358.4Semi standard non polar33892256
1H-Imidazole-1-acetic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN1C=CN=C11587.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1H-Imidazole-1-acetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9100000000-3854eae09bc0f97732fb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1H-Imidazole-1-acetic acid GC-MS (1 TMS) - 70eV, Positivesplash10-001i-9300000000-764826b606d2a735a5452017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1H-Imidazole-1-acetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1H-Imidazole-1-acetic acid 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 - 1H-Imidazole-1-acetic acid 40V, Negative-QTOFsplash10-014i-9000000000-e9edb0ed558b1c6481122021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1H-Imidazole-1-acetic acid 10V, Negative-QTOFsplash10-001i-9100000000-62aa56f0a6c008b816b02021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Imidazole-1-acetic acid 10V, Positive-QTOFsplash10-004i-0900000000-0e9c3b3065fd52d1da942015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Imidazole-1-acetic acid 20V, Positive-QTOFsplash10-056r-2900000000-1db941ea992f2c4ce9752015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Imidazole-1-acetic acid 40V, Positive-QTOFsplash10-0aor-9200000000-2ccd4ef46bc4fa18db492015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Imidazole-1-acetic acid 10V, Negative-QTOFsplash10-004i-3900000000-04350f257e395e5fdbaa2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Imidazole-1-acetic acid 20V, Negative-QTOFsplash10-0059-9700000000-2dcbab5a36f0cf7814422015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Imidazole-1-acetic acid 40V, Negative-QTOFsplash10-0umi-9100000000-aae8d0145da5774cdd5d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Imidazole-1-acetic acid 10V, Positive-QTOFsplash10-003r-9500000000-0ea4f813a5db38c3b5eb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Imidazole-1-acetic acid 20V, Positive-QTOFsplash10-0f89-9000000000-6837e730cf19ff66b9432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Imidazole-1-acetic acid 40V, Positive-QTOFsplash10-0ue9-9000000000-2772ab5822438481f0272021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Imidazole-1-acetic acid 10V, Negative-QTOFsplash10-001i-9000000000-5fba3d16c726bdbb206a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Imidazole-1-acetic acid 20V, Negative-QTOFsplash10-001i-9100000000-ab0b3a54db011d9173632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Imidazole-1-acetic acid 40V, Negative-QTOFsplash10-000x-9000000000-5b8c75c0e5d73254fe7b2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000932
KNApSAcK IDNot Available
Chemspider ID570527
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound656129
PDB IDNot Available
ChEBI ID70801
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .