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Showing metabocard for 2-Methyl-2-pentenal (HMDB0033714)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:28:13 UTC
Update Date2023-02-21 17:23:32 UTC
HMDB IDHMDB0033714
Secondary Accession Numbers
  • HMDB33714
Metabolite Identification
Common Name2-Methyl-2-pentenal
Description2-Methyl-2-pentenal belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. 2-Methyl-2-pentenal is a fruity, gassy, and green tasting compound. 2-Methyl-2-pentenal is found, on average, in the highest concentration within safflowers (Carthamus tinctorius). 2-Methyl-2-pentenal has also been detected, but not quantified in, several different foods, such as green tea, garden onions (Allium cepa), nuts, garden onion (var.), and robusta coffees (Coffea canephora). This could make 2-methyl-2-pentenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methyl-2-pentenal.
Structure
Data?1677000212
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033714 (2-Methyl-2-pentenal)


  Mrv0541 05061307182D          

  7  6  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
Download

3D MOL for HMDB0033714 (2-Methyl-2-pentenal)

HMDB0033714
     RDKit          3D
2-Methyl-2-pentenal
 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.2855   -0.4430    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761    0.5836   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815   -0.1586   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310    0.1054   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485   -0.7881   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    1.1742    0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    1.9869    1.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -1.1225    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040    0.1019    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7630   -1.0162   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    0.9214   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548    1.4436    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740   -1.0239   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676   -1.7334   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104   -0.2898   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886   -1.0347   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    1.2932    1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  5 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
M  END
Download

3D SDF for HMDB0033714 (2-Methyl-2-pentenal)


  Mrv0541 05061307182D          

  7  6  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033714

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C(\C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3/b6-4-

> <INCHI_KEY>
IDEYZABHVQLHAF-XQRVVYSFSA-N

> <FORMULA>
C6H10O

> <MOLECULAR_WEIGHT>
98.143

> <EXACT_MASS>
98.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.504829786139064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-methylpent-2-enal

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.6010851893333335

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.120855714281053

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
30.9976

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-methylpent-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033714 (2-Methyl-2-pentenal)

HMDB0033714
     RDKit          3D
2-Methyl-2-pentenal
 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.2855   -0.4430    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761    0.5836   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815   -0.1586   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310    0.1054   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485   -0.7881   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    1.1742    0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    1.9869    1.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -1.1225    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040    0.1019    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7630   -1.0162   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    0.9214   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548    1.4436    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740   -1.0239   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676   -1.7334   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104   -0.2898   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886   -1.0347   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    1.2932    1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  5 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
M  END
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PDB for HMDB0033714 (2-Methyl-2-pentenal)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    6                                                            
CONECT    3    1    4                                                       
CONECT    4    3    6                                                       
CONECT    5    6    7                                                       
CONECT    6    2    4    5                                                  
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0033714 (2-Methyl-2-pentenal)

COMPND    HMDB0033714
HETATM    1  C1  UNL     1      -2.286  -0.443   0.582  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.376   0.584  -0.138  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.181  -0.159  -0.542  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.031   0.105  -0.146  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.149  -0.788  -0.683  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.378   1.174   0.763  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.612   1.987   1.298  1.00  0.00           O  
HETATM    8  H1  UNL     1      -1.618  -1.123   1.131  1.00  0.00           H  
HETATM    9  H2  UNL     1      -3.004   0.102   1.220  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.763  -1.016  -0.236  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.934   0.921  -1.069  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.255   1.444   0.486  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.274  -1.024  -1.243  1.00  0.00           H  
HETATM   14  H7  UNL     1       2.068  -1.733  -0.105  1.00  0.00           H  
HETATM   15  H8  UNL     1       3.110  -0.290  -0.606  1.00  0.00           H  
HETATM   16  H9  UNL     1       1.889  -1.035  -1.733  1.00  0.00           H  
HETATM   17  H10 UNL     1       2.456   1.293   1.021  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4    4   13
CONECT    4    5    6
CONECT    5   14   15   16
CONECT    6    7    7   17
END
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SMILES for HMDB0033714 (2-Methyl-2-pentenal)

CC\C=C(\C)C=O
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INCHI for HMDB0033714 (2-Methyl-2-pentenal)

InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3/b6-4-
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(2E)-2-Methyl-2-pentenalHMDB
(e)-2-Methyl-2-pentenalHMDB
2,4-DimethylcrotonaldehydeHMDB
2-Methyl-(2E)-2-pentenalHMDB
2-Methyl-(e)-2-pentenalHMDB
2-Methyl-2-penten-1-alHMDB
2-Methyl-2-pentene-1-alHMDB
2-Methyl-2-pentenoic aldehydeHMDB
2-Methyl-3-ethylacroleinHMDB
2-Methylpent-2-enalHMDB
2-MethylpentenalHMDB
2-PropylidenepropionaldehydeHMDB
3-Ethyl-2-methylacraldehydeHMDB
alpha -Methyl-alpha -methylacroleinHMDB
alpha -Methyl-beta -ethylacroleinHMDB
alpha-Methyl-beta-ethylacroleinHMDB
beta -Ethyl-alpha -methylacroleinHMDB
beta-Ethyl-alpha-methylacroleinHMDB
CH3CH2CH=C(CH3)choHMDB
FEMA 3194HMDB
trans-2-Methyl-2-pentenalHMDB
Chemical FormulaC6H10O
Average Molecular Weight98.143
Monoisotopic Molecular Weight98.073164942
IUPAC Name(2Z)-2-methylpent-2-enal
Traditional Name(2Z)-2-methylpent-2-enal
CAS Registry Number623-36-9
SMILES
CC\C=C(\C)C=O
InChI Identifier
InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3/b6-4-
InChI KeyIDEYZABHVQLHAF-XQRVVYSFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnals
Alternative Parents
Substituents
  • Enal
  • Organic oxide
  • Hydrocarbon derivative
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point137.00 °C. @ 765.00 mm HgThe Good Scents Company Information System
Water Solubility4710 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.700 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility8.26 g/LALOGPS
logP1.74ALOGPS
logP1.6ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31 m³·mol⁻¹ChemAxon
Polarizability11.5 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+121.82431661259
DarkChem[M-H]-116.39831661259
DeepCCS[M+H]+124.74730932474
DeepCCS[M-H]-122.75130932474
DeepCCS[M-2H]-158.64930932474
DeepCCS[M+Na]+133.18430932474
AllCCS[M+H]+124.532859911
AllCCS[M+H-H2O]+120.032859911
AllCCS[M+NH4]+128.632859911
AllCCS[M+Na]+129.832859911
AllCCS[M-H]-127.632859911
AllCCS[M+Na-2H]-131.532859911
AllCCS[M+HCOO]-135.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-2-pentenalCC\C=C(\C)C=O1167.0Standard polar33892256
2-Methyl-2-pentenalCC\C=C(\C)C=O787.3Standard non polar33892256
2-Methyl-2-pentenalCC\C=C(\C)C=O832.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-2-pentenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-015d-9000000000-a9fcc5ace54f9f721d552017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-2-pentenal 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 - 2-Methyl-2-pentenal 10V, Positive-QTOFsplash10-0002-9000000000-80dd10ce782facd377252017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-pentenal 20V, Positive-QTOFsplash10-0005-9000000000-fa6fc4e41d790f0a82432017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-pentenal 40V, Positive-QTOFsplash10-00kf-9000000000-a9e6eb88f500baf719922017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-pentenal 10V, Negative-QTOFsplash10-0002-9000000000-d3fda61651136f19b5532017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-pentenal 20V, Negative-QTOFsplash10-014j-9000000000-a898ad444137be6bde2a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-pentenal 40V, Negative-QTOFsplash10-014i-9000000000-333788330f67071d19ad2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-pentenal 10V, Negative-QTOFsplash10-0002-9000000000-346d1f8e0939de6dd0e02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-pentenal 20V, Negative-QTOFsplash10-014j-9000000000-035fc4a77c132a3a01fa2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-pentenal 40V, Negative-QTOFsplash10-014i-9000000000-6286d1234136119bac732021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-pentenal 10V, Positive-QTOFsplash10-001i-9000000000-5c22ec9e1e1e426f3a122021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-pentenal 20V, Positive-QTOFsplash10-05no-9000000000-68a6bb611491f88e2eac2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-pentenal 40V, Positive-QTOFsplash10-000f-9000000000-573cb1a9091615976d8d2021-09-25Wishart 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]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011832
KNApSAcK IDC00050680
Chemspider ID10383657
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12376292
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1035441
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.. .