Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-08-01 02:14:52 UTC
Update Date2022-03-07 03:18:00 UTC
HMDB IDHMDB0094665
Secondary Accession Numbers
  • HMDB94665
Metabolite Identification
Common Name2,2,4,6,6-Pentamethyl-3-heptene
Description2,2,4,6,6-Pentamethyl-3-heptene (CAS: 123-48-8) is classified as a member of the branched unsaturated hydrocarbons. Branched unsaturated hydrocarbons are hydrocarbons that contain one or more unsaturated carbon atoms, and an aliphatic branch. 2,2,4,6,6-Pentamethyl-3-heptene can be found in feces.
Structure
Data?1579191236
Synonyms
ValueSource
(3E)-2,2,4,6,6-Pentamethyl-3-hepteneHMDB
2,2,4,6,6-Pentamethyl-3-hepteneHMDB
trans-2,2,4,6,6-Pentamethyl-3-hepteneHMDB
Chemical FormulaC12H24
Average Molecular Weight168.324
Monoisotopic Molecular Weight168.187800773
IUPAC Name(3E)-2,2,4,6,6-pentamethylhept-3-ene
Traditional Name(3E)-2,2,4,6,6-pentamethylhept-3-ene
CAS Registry Number27656-49-1
SMILES
C\C(CC(C)(C)C)=C/C(C)(C)C
InChI Identifier
InChI=1S/C12H24/c1-10(8-11(2,3)4)9-12(5,6)7/h8H,9H2,1-7H3/b10-8+
InChI KeyNBUMCEJRJRRLCA-CSKARUKUSA-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
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Alkene
  • Acyclic olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
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
logP5.93ALOGPS
logP4.63ChemAxon
logS-4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity57.46 m³·mol⁻¹ChemAxon
Polarizability22.48 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.68831661259
DarkChem[M-H]-139.48831661259
DeepCCS[M+H]+156.09330932474
DeepCCS[M-H]-153.73530932474
DeepCCS[M-2H]-188.51930932474
DeepCCS[M+Na]+163.80830932474
AllCCS[M+H]+135.832859911
AllCCS[M+H-H2O]+132.032859911
AllCCS[M+NH4]+139.332859911
AllCCS[M+Na]+140.332859911
AllCCS[M-H]-139.932859911
AllCCS[M+Na-2H]-141.632859911
AllCCS[M+HCOO]-143.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,2,4,6,6-Pentamethyl-3-hepteneC\C(CC(C)(C)C)=C/C(C)(C)C969.1Standard polar33892256
2,2,4,6,6-Pentamethyl-3-hepteneC\C(CC(C)(C)C)=C/C(C)(C)C996.0Standard non polar33892256
2,2,4,6,6-Pentamethyl-3-hepteneC\C(CC(C)(C)C)=C/C(C)(C)C991.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,2,4,6,6-Pentamethyl-3-heptene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9100000000-c935b512e92760391ad12017-09-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,2,4,6,6-Pentamethyl-3-heptene 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 - 2,2,4,6,6-Pentamethyl-3-heptene 10V, Negative-QTOFsplash10-014i-0900000000-d1f811bcd72d35c5de652017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4,6,6-Pentamethyl-3-heptene 20V, Negative-QTOFsplash10-014i-0900000000-fd91a282009960941b982017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4,6,6-Pentamethyl-3-heptene 40V, Negative-QTOFsplash10-0gb9-1900000000-fa4154d87d59354370832017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4,6,6-Pentamethyl-3-heptene 10V, Positive-QTOFsplash10-014i-1900000000-3909ecae82dc7f1c5a262017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4,6,6-Pentamethyl-3-heptene 20V, Positive-QTOFsplash10-014i-4900000000-c130aac1f9b873ad65122017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4,6,6-Pentamethyl-3-heptene 40V, Positive-QTOFsplash10-059t-9000000000-4faee58430f7e7d5aaff2017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4,6,6-Pentamethyl-3-heptene 10V, Negative-QTOFsplash10-014i-0900000000-63916477fa16a995df3c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4,6,6-Pentamethyl-3-heptene 20V, Negative-QTOFsplash10-014i-0900000000-63916477fa16a995df3c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4,6,6-Pentamethyl-3-heptene 40V, Negative-QTOFsplash10-014i-2900000000-fc063ae956db8e3be65c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4,6,6-Pentamethyl-3-heptene 10V, Positive-QTOFsplash10-0aba-9000000000-16b939b665051c8b7b642021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4,6,6-Pentamethyl-3-heptene 20V, Positive-QTOFsplash10-0a4i-9000000000-cf81507bfcbc6dac24a12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4,6,6-Pentamethyl-3-heptene 40V, Positive-QTOFsplash10-0a4l-9000000000-28bef8c082e85066da882021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAutism details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
Associated Disorders and Diseases
Disease References
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4517186
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5365103
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 ReferencesNot Available