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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:59:45 UTC
Update Date2022-03-07 02:55:29 UTC
HMDB IDHMDB0037740
Secondary Accession Numbers
  • HMDB37740
Metabolite Identification
Common Name1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene
Description1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene 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. 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene has been detected, but not quantified in, herbs and spices. This could make 1,2-dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene.
Structure
Data?1563863081
Synonyms
ValueSource
7-(3,4-Dimethyl-1,3-cyclohexadienyl)-2-methyl-3-hepteneHMDB
Chemical FormulaC16H26
Average Molecular Weight218.3776
Monoisotopic Molecular Weight218.203450832
IUPAC Name1,2-dimethyl-4-[(4E)-6-methylhept-4-en-1-yl]cyclohexa-1,3-diene
Traditional Name1,2-dimethyl-4-[(4E)-6-methylhept-4-en-1-yl]cyclohexa-1,3-diene
CAS Registry NumberNot Available
SMILES
CC(C)\C=C\CCCC1=CC(C)=C(C)CC1
InChI Identifier
InChI=1S/C16H26/c1-13(2)8-6-5-7-9-16-11-10-14(3)15(4)12-16/h6,8,12-13H,5,7,9-11H2,1-4H3/b8-6+
InChI KeyXYIGWLWHEYDGNU-SOFGYWHQSA-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
ProcessNot Available
Role
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 Solubility0.021 g/LALOGPS
logP6.12ALOGPS
logP5.27ChemAxon
logS-4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity75.96 m³·mol⁻¹ChemAxon
Polarizability28.95 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+156.06431661259
DarkChem[M-H]-154.80231661259
DeepCCS[M+H]+162.09930932474
DeepCCS[M-H]-159.74130932474
DeepCCS[M-2H]-193.36730932474
DeepCCS[M+Na]+168.37630932474
AllCCS[M+H]+155.732859911
AllCCS[M+H-H2O]+151.932859911
AllCCS[M+NH4]+159.332859911
AllCCS[M+Na]+160.332859911
AllCCS[M-H]-162.532859911
AllCCS[M+Na-2H]-163.432859911
AllCCS[M+HCOO]-164.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadieneCC(C)\C=C\CCCC1=CC(C)=C(C)CC11877.1Standard polar33892256
1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadieneCC(C)\C=C\CCCC1=CC(C)=C(C)CC11596.4Standard non polar33892256
1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadieneCC(C)\C=C\CCCC1=CC(C)=C(C)CC11578.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pc0-8930000000-a653bad68a25d774b81a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-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 - 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene 10V, Positive-QTOFsplash10-014i-1690000000-74d27c851a0919d903292016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene 20V, Positive-QTOFsplash10-02ta-4910000000-4e0baa3bd3a4a1c3307f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene 40V, Positive-QTOFsplash10-0udi-9700000000-8b22b318937ee3a170852016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene 10V, Negative-QTOFsplash10-014i-0090000000-f63feae06496bc09cdf62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene 20V, Negative-QTOFsplash10-014i-0190000000-74da5314c31db32539062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene 40V, Negative-QTOFsplash10-0pb9-4920000000-1bf3f53732abb5d550e22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene 10V, Negative-QTOFsplash10-014i-0090000000-e1adb0811ecf5eb55efd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene 20V, Negative-QTOFsplash10-014i-0090000000-e1adb0811ecf5eb55efd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene 40V, Negative-QTOFsplash10-014i-1900000000-0436c14e59375750f4012021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene 10V, Positive-QTOFsplash10-066r-9620000000-0cf4bbeb47bfda2bb33c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene 20V, Positive-QTOFsplash10-0aou-9820000000-3d1025bbf69f3e7139ad2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene 40V, Positive-QTOFsplash10-0aou-9500000000-40e72458baa2dc0be4d72021-09-22Wishart 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 IDFDB016870
KNApSAcK IDNot Available
Chemspider ID30777202
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752223
PDB IDNot Available
ChEBI ID171880
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.. .