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Showing metabocard for 2-Methyl-1,3-cyclohexadiene (HMDB0032395)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:35 UTC
Update Date2022-03-07 02:53:20 UTC
HMDB IDHMDB0032395
Secondary Accession Numbers
  • HMDB32395
Metabolite Identification
Common Name2-Methyl-1,3-cyclohexadiene
Description2-Methyl-1,3-cyclohexadiene, also known as 1,3-cyclohexadiene, 3-methyl or 4,5-dihydrotoluene, belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. Based on a literature review very few articles have been published on 2-Methyl-1,3-cyclohexadiene.
Structure
Data?1563862258
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032395 (2-Methyl-1,3-cyclohexadiene)


  Mrv0541 05061306292D          

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

3D MOL for HMDB0032395 (2-Methyl-1,3-cyclohexadiene)

HMDB0032395
     RDKit          3D
2-Methyl-1,3-cyclohexadiene
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.4280   -0.1570   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -0.0354   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775   -1.0473   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552   -1.0145   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771    0.2493    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603    1.3286    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327    1.2198    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551   -0.9857   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651   -0.3464    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    0.8132   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810   -1.9858   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953   -1.1876   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969   -1.8677    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999    0.5828   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623    0.0317    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    2.2944    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341    2.1077    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
M  END
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3D SDF for HMDB0032395 (2-Methyl-1,3-cyclohexadiene)


  Mrv0541 05061306292D          

  7  7  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032395

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CCCC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3

> <INCHI_KEY>
XMWINMVFKPHMJB-UHFFFAOYSA-N

> <FORMULA>
C7H10

> <MOLECULAR_WEIGHT>
94.1543

> <EXACT_MASS>
94.07825032

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.646826972868931

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylcyclohexa-1,3-diene

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.1869299483333333

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
34.1212

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-cyclohexadiene, 2-methyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032395 (2-Methyl-1,3-cyclohexadiene)

HMDB0032395
     RDKit          3D
2-Methyl-1,3-cyclohexadiene
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.4280   -0.1570   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -0.0354   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775   -1.0473   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552   -1.0145   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771    0.2493    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603    1.3286    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327    1.2198    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551   -0.9857   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651   -0.3464    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    0.8132   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810   -1.9858   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953   -1.1876   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969   -1.8677    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999    0.5828   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623    0.0317    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    2.2944    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341    2.1077    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
M  END
Download

PDB for HMDB0032395 (2-Methyl-1,3-cyclohexadiene)

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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    7                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    7                                                       
CONECT    7    1    5    6                                                  
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0032395 (2-Methyl-1,3-cyclohexadiene)

COMPND    HMDB0032395
HETATM    1  C1  UNL     1       2.428  -0.157  -0.120  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.962  -0.035  -0.043  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.178  -1.047  -0.320  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.255  -1.015  -0.271  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.877   0.249   0.140  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.960   1.329   0.430  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.333   1.220   0.353  1.00  0.00           C  
HETATM    8  H1  UNL     1       2.755  -0.986  -0.778  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.865  -0.346   0.883  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.846   0.813  -0.504  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.681  -1.986  -0.610  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.595  -1.188  -1.362  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.697  -1.868   0.333  1.00  0.00           H  
HETATM   14  H7  UNL     1      -2.700   0.583  -0.580  1.00  0.00           H  
HETATM   15  H8  UNL     1      -2.462   0.032   1.115  1.00  0.00           H  
HETATM   16  H9  UNL     1      -1.435   2.294   0.734  1.00  0.00           H  
HETATM   17  H10 UNL     1       0.934   2.108   0.598  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    3    7
CONECT    3    4   11
CONECT    4    5   12   13
CONECT    5    6   14   15
CONECT    6    7    7   16
CONECT    7   17
END
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SMILES for HMDB0032395 (2-Methyl-1,3-cyclohexadiene)

CC1=CCCC=C1
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INCHI for HMDB0032395 (2-Methyl-1,3-cyclohexadiene)

InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,3-Cyclohexadiene, 3-methylHMDB
4,5-DihydrotolueneHMDB
Chemical FormulaC7H10
Average Molecular Weight94.1543
Monoisotopic Molecular Weight94.07825032
IUPAC Name2-methylcyclohexa-1,3-diene
Traditional Name1,3-cyclohexadiene, 2-methyl-
CAS Registry Number1489-57-2
SMILES
CC1=CCCC=C1
InChI Identifier
InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3
InChI KeyXMWINMVFKPHMJB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassBranched unsaturated hydrocarbons
Direct ParentBranched unsaturated hydrocarbons
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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 Solubility1.36 g/LALOGPS
logP2.64ALOGPS
logP2.19ChemAxon
logS-1.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity34.12 m³·mol⁻¹ChemAxon
Polarizability11.65 ųChemAxon
Number of Rings1ChemAxon
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]+119.69731661259
DarkChem[M-H]-113.26131661259
DeepCCS[M+H]+123.40730932474
DeepCCS[M-H]-121.09530932474
DeepCCS[M-2H]-157.09630932474
DeepCCS[M+Na]+131.74730932474
AllCCS[M+H]+116.032859911
AllCCS[M+H-H2O]+110.832859911
AllCCS[M+NH4]+120.832859911
AllCCS[M+Na]+122.232859911
AllCCS[M-H]-119.032859911
AllCCS[M+Na-2H]-122.132859911
AllCCS[M+HCOO]-125.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-1,3-cyclohexadieneCC1=CCCC=C1920.9Standard polar33892256
2-Methyl-1,3-cyclohexadieneCC1=CCCC=C1767.4Standard non polar33892256
2-Methyl-1,3-cyclohexadieneCC1=CCCC=C1765.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-1,3-cyclohexadiene GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-f886241240b1847f12c32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-1,3-cyclohexadiene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-1,3-cyclohexadiene 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-1,3-cyclohexadiene 10V, Positive-QTOFsplash10-0002-9000000000-e4983c6ca872918a26af2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1,3-cyclohexadiene 20V, Positive-QTOFsplash10-0002-9000000000-e863eda7ef66e4021f292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1,3-cyclohexadiene 40V, Positive-QTOFsplash10-0uxu-9000000000-01038c7fd7ba78d1b7be2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1,3-cyclohexadiene 10V, Negative-QTOFsplash10-0006-9000000000-4784b778e667d01549862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1,3-cyclohexadiene 20V, Negative-QTOFsplash10-0006-9000000000-8fc563873258009109d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1,3-cyclohexadiene 40V, Negative-QTOFsplash10-002f-9000000000-a4b0b42b2a93a970666a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1,3-cyclohexadiene 10V, Negative-QTOFsplash10-0006-9000000000-d178ff5be0fbf29c8c772021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1,3-cyclohexadiene 20V, Negative-QTOFsplash10-0006-9000000000-9ee025f49e23576d9ed42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1,3-cyclohexadiene 40V, Negative-QTOFsplash10-0006-9000000000-dd0ef492d40b25e695ce2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1,3-cyclohexadiene 10V, Positive-QTOFsplash10-0002-9000000000-b90d8e8ca3bbbb14068c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1,3-cyclohexadiene 20V, Positive-QTOFsplash10-004m-9000000000-3806ae4a035f8dac057c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1,3-cyclohexadiene 40V, Positive-QTOFsplash10-0fb9-9000000000-75d5a2825ba84f979cfa2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB009823
KNApSAcK IDNot Available
Chemspider ID66519
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73885
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 References
  1. (). EAFUS: Everything Added to Food in the United States.. .