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Showing metabocard for 2-Methyl-4-pentenal (HMDB0030332)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:10 UTC
Update Date2023-02-21 17:19:32 UTC
HMDB IDHMDB0030332
Secondary Accession Numbers
  • HMDB30332
Metabolite Identification
Common Name2-Methyl-4-pentenal
Description2-Methyl-4-pentenal belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. Based on a literature review very few articles have been published on 2-Methyl-4-pentenal.
Structure
Data?1676999972
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030332 (2-Methyl-4-pentenal)


  Mrv0541 05061305092D          

  7  6  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    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
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
Download

3D MOL for HMDB0030332 (2-Methyl-4-pentenal)

HMDB0030332
     RDKit          3D
2-Methyl-4-pentenal
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.5525   -0.3192    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444    0.4724   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198   -0.0790   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292    0.4452   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -0.1259   -0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646   -0.0522    1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908    0.7421    2.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536   -1.3994    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488    0.0863    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951    1.5378   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    0.2877   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092   -1.1711   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423    1.5603   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598   -0.7263    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070    0.6767   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530   -0.8108   -1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960   -1.1246    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 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 HMDB0030332 (2-Methyl-4-pentenal)


  Mrv0541 05061305092D          

  7  6  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    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
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030332

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O/c1-3-4-6(2)5-7/h3,5-6H,1,4H2,2H3

> <INCHI_KEY>
RCQKLWAPRHHRNN-UHFFFAOYSA-N

> <FORMULA>
C6H10O

> <MOLECULAR_WEIGHT>
98.143

> <EXACT_MASS>
98.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.241449203388061

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpent-4-enal

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.446709502333333

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.328048876076064

> <JCHEM_PKA_STRONGEST_BASIC>
-7.021229886831815

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
30.1658

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpent-4-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030332 (2-Methyl-4-pentenal)

HMDB0030332
     RDKit          3D
2-Methyl-4-pentenal
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.5525   -0.3192    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444    0.4724   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198   -0.0790   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292    0.4452   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -0.1259   -0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646   -0.0522    1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908    0.7421    2.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536   -1.3994    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488    0.0863    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951    1.5378   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    0.2877   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092   -1.1711   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423    1.5603   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598   -0.7263    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070    0.6767   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530   -0.8108   -1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960   -1.1246    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 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 HMDB0030332 (2-Methyl-4-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      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564   0.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.231  -0.564   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 HMDB0030332 (2-Methyl-4-pentenal)

COMPND    HMDB0030332
HETATM    1  C1  UNL     1       2.553  -0.319   0.425  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.644   0.472  -0.116  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.420  -0.079  -0.740  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.829   0.445  -0.050  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.052  -0.126  -0.699  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.765  -0.052   1.355  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.791   0.742   2.277  1.00  0.00           O  
HETATM    8  H1  UNL     1       2.454  -1.399   0.443  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.449   0.086   0.882  1.00  0.00           H  
HETATM   10  H3  UNL     1       1.795   1.538  -0.105  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.372   0.288  -1.794  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.409  -1.171  -0.655  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.842   1.560  -0.084  1.00  0.00           H  
HETATM   14  H7  UNL     1      -2.660  -0.726   0.008  1.00  0.00           H  
HETATM   15  H8  UNL     1      -2.707   0.677  -1.108  1.00  0.00           H  
HETATM   16  H9  UNL     1      -1.753  -0.811  -1.515  1.00  0.00           H  
HETATM   17  H10 UNL     1      -0.696  -1.125   1.478  1.00  0.00           H  
CONECT    1    2    2    8    9
CONECT    2    3   10
CONECT    3    4   11   12
CONECT    4    5    6   13
CONECT    5   14   15   16
CONECT    6    7    7   17
END
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SMILES for HMDB0030332 (2-Methyl-4-pentenal)

CC(CC=C)C=O
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INCHI for HMDB0030332 (2-Methyl-4-pentenal)

InChI=1S/C6H10O/c1-3-4-6(2)5-7/h3,5-6H,1,4H2,2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H10O
Average Molecular Weight98.143
Monoisotopic Molecular Weight98.073164942
IUPAC Name2-methylpent-4-enal
Traditional Name2-methylpent-4-enal
CAS Registry Number5187-71-3
SMILES
CC(CC=C)C=O
InChI Identifier
InChI=1S/C6H10O/c1-3-4-6(2)5-7/h3,5-6H,1,4H2,2H3
InChI KeyRCQKLWAPRHHRNN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic oxides
Sub ClassNot Available
Direct ParentOrganic oxides
Alternative Parents
Substituents
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point115.70 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility5208 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.467 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.34 g/LALOGPS
logP1.21ALOGPS
logP1.45ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)16.33ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.17 m³·mol⁻¹ChemAxon
Polarizability11.24 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]+120.83631661259
DarkChem[M-H]-116.58431661259
DeepCCS[M+H]+124.23130932474
DeepCCS[M-H]-122.28330932474
DeepCCS[M-2H]-158.08230932474
DeepCCS[M+Na]+132.6230932474
AllCCS[M+H]+124.432859911
AllCCS[M+H-H2O]+120.032859911
AllCCS[M+NH4]+128.532859911
AllCCS[M+Na]+129.732859911
AllCCS[M-H]-126.532859911
AllCCS[M+Na-2H]-130.432859911
AllCCS[M+HCOO]-134.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-4-pentenalCC(CC=C)C=O1108.6Standard polar33892256
2-Methyl-4-pentenalCC(CC=C)C=O734.8Standard non polar33892256
2-Methyl-4-pentenalCC(CC=C)C=O724.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methyl-4-pentenal,1TMS,isomer #1C=CCC(C)=CO[Si](C)(C)C959.3Semi standard non polar33892256
2-Methyl-4-pentenal,1TMS,isomer #1C=CCC(C)=CO[Si](C)(C)C912.4Standard non polar33892256
2-Methyl-4-pentenal,1TBDMS,isomer #1C=CCC(C)=CO[Si](C)(C)C(C)(C)C1187.2Semi standard non polar33892256
2-Methyl-4-pentenal,1TBDMS,isomer #1C=CCC(C)=CO[Si](C)(C)C(C)(C)C1141.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-4-pentenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9000000000-05cdcbab301db61a91572017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-4-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-4-pentenal 10V, Positive-QTOFsplash10-0002-9000000000-c3bda14ed28b209f1aac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-pentenal 20V, Positive-QTOFsplash10-000t-9000000000-4ece217d09d59d56fd482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-pentenal 40V, Positive-QTOFsplash10-05mo-9000000000-4fa299f19bc4a40011532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-pentenal 10V, Negative-QTOFsplash10-0002-9000000000-a1d5c9360f136d91cccd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-pentenal 20V, Negative-QTOFsplash10-0002-9000000000-3d4ab6ec5fa64f6e42882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-pentenal 40V, Negative-QTOFsplash10-0a4l-9000000000-1b03f27124d36ca4d07c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-pentenal 10V, Positive-QTOFsplash10-00l6-9000000000-d4e2e353af8111195dae2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-pentenal 20V, Positive-QTOFsplash10-0006-9000000000-ca15925b4d0b72c99e332021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-pentenal 40V, Positive-QTOFsplash10-014l-9000000000-5a0bdc532facc9aeda0b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-pentenal 10V, Negative-QTOFsplash10-0002-9000000000-67b7f625b215a9b8a35a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-pentenal 20V, Negative-QTOFsplash10-014j-9000000000-3d957251aec81a83eba52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-pentenal 40V, Negative-QTOFsplash10-066u-9000000000-3a7892ca225cdb5f08af2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002175
KNApSAcK IDNot Available
Chemspider ID454770
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound521355
PDB IDNot Available
ChEBI ID173330
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1127461
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.. .