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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:11 UTC
Update Date2023-02-21 17:20:54 UTC
HMDB IDHMDB0031582
Secondary Accession Numbers
  • HMDB31582
Metabolite Identification
Common Name6-Methyl-3,5-heptadien-2-one
Description6-Methyl-3,5-heptadien-2-one belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. 6-Methyl-3,5-heptadien-2-one is a sweet, cinnamon, and coconut tasting compound. 6-Methyl-3,5-heptadien-2-one has been detected, but not quantified in, a few different foods, such as cherry tomatoes (Solanum lycopersicum var. cerasiforme), garden tomatoes (Solanum lycopersicum), and garden tomato (var.). This could make 6-methyl-3,5-heptadien-2-one a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 6-Methyl-3,5-heptadien-2-one.
Structure
Data?1677000054
Synonyms
ValueSource
(3E)-6-Methyl-3,5-heptadien-2-oneHMDB
2-Methyl-2,4-heptadien-6-oneHMDB
2-Methylhepta-2,4-dien-6-oneHMDB
6-Methyl-(e)-3,5-heptadien-2-oneHMDB
6-Methyl-3,5-heptadiene-2-oneHMDB
6-Methyl-3,5-heptadienone-2HMDB
6-Methyl-hepta-3,5-diene-2-oneHMDB
6-Methylhepta-3,5-dien-2-oneHMDB
FEMA 3363HMDB
MethylheptadienoneHMDB
Chemical FormulaC8H12O
Average Molecular Weight124.1803
Monoisotopic Molecular Weight124.088815006
IUPAC Name(3Z)-6-methylhepta-3,5-dien-2-one
Traditional Name(3Z)-6-methylhepta-3,5-dien-2-one
CAS Registry Number1604-28-0
SMILES
CC(C)=C\C=C/C(C)=O
InChI Identifier
InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4-
InChI KeyKSKXSFZGARKWOW-XQRVVYSFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnones
Alternative Parents
Substituents
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point190.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP1.679 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3 g/LALOGPS
logP2.01ALOGPS
logP2.02ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)19.73ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.12 m³·mol⁻¹ChemAxon
Polarizability14.82 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
DeepCCS[M+H]+132.57230932474
DeepCCS[M-H]-129.89630932474
DeepCCS[M-2H]-166.43730932474
DeepCCS[M+Na]+141.46430932474
AllCCS[M+H]+127.332859911
AllCCS[M+H-H2O]+122.932859911
AllCCS[M+NH4]+131.332859911
AllCCS[M+Na]+132.532859911
AllCCS[M-H]-128.032859911
AllCCS[M+Na-2H]-130.732859911
AllCCS[M+HCOO]-133.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Methyl-3,5-heptadien-2-oneCC(C)=C\C=C/C(C)=O1513.1Standard polar33892256
6-Methyl-3,5-heptadien-2-oneCC(C)=C\C=C/C(C)=O1045.6Standard non polar33892256
6-Methyl-3,5-heptadien-2-oneCC(C)=C\C=C/C(C)=O1094.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-Methyl-3,5-heptadien-2-one,1TMS,isomer #1C=C(/C=C\C=C(C)C)O[Si](C)(C)C1241.0Semi standard non polar33892256
6-Methyl-3,5-heptadien-2-one,1TMS,isomer #1C=C(/C=C\C=C(C)C)O[Si](C)(C)C1192.7Standard non polar33892256
6-Methyl-3,5-heptadien-2-one,1TBDMS,isomer #1C=C(/C=C\C=C(C)C)O[Si](C)(C)C(C)(C)C1450.2Semi standard non polar33892256
6-Methyl-3,5-heptadien-2-one,1TBDMS,isomer #1C=C(/C=C\C=C(C)C)O[Si](C)(C)C(C)(C)C1413.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methyl-3,5-heptadien-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-0536-9300000000-c94710d8500612cf2b832017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methyl-3,5-heptadien-2-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methyl-3,5-heptadien-2-one 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 - 6-Methyl-3,5-heptadien-2-one 10V, Positive-QTOFsplash10-056r-1900000000-0e9f02948079b76c86902017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-3,5-heptadien-2-one 20V, Positive-QTOFsplash10-0ar0-9800000000-6abec9975a531a09f7e62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-3,5-heptadien-2-one 40V, Positive-QTOFsplash10-0ldi-9000000000-b9fb9241a09f700318062017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-3,5-heptadien-2-one 10V, Negative-QTOFsplash10-00di-0900000000-2b948eeb56dd05a012792017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-3,5-heptadien-2-one 20V, Negative-QTOFsplash10-00di-3900000000-37e17326ab5207d08de42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-3,5-heptadien-2-one 40V, Negative-QTOFsplash10-0a4i-9600000000-aca6495ab2f4090aa8412017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-3,5-heptadien-2-one 10V, Positive-QTOFsplash10-05o3-9100000000-d16f5bef50f96ab0007f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-3,5-heptadien-2-one 20V, Positive-QTOFsplash10-05mo-9100000000-62b5d32becb128f967882021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-3,5-heptadien-2-one 40V, Positive-QTOFsplash10-0006-9000000000-bf187afca89861bbe62c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-3,5-heptadien-2-one 10V, Negative-QTOFsplash10-00di-1900000000-4f62cb65ad05955b218b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-3,5-heptadien-2-one 20V, Negative-QTOFsplash10-0a4i-3900000000-8c9b890ac12e1691dda72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-3,5-heptadien-2-one 40V, Negative-QTOFsplash10-05n0-9000000000-cba90a2c48ba4bcff92b2021-09-22Wishart 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]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)
details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008208
KNApSAcK IDNot Available
Chemspider ID10435776
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12510894
PDB IDNot Available
ChEBI ID89984
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1004501
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.. .