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Showing metabocard for 1-Nonene (HMDB0031270)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:01 UTC
Update Date2019-07-23 06:08:23 UTC
HMDB IDHMDB0031270
Secondary Accession Numbers
  • HMDB31270
Metabolite Identification
Common Name1-Nonene
Description1-Nonene, also known as alpha-nonene or N-non-1-ene, belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. Thus, 1-nonene is considered to be a hydrocarbon lipid molecule. 1-Nonene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 1-Nonene has been detected, but not quantified in, fruits. This could make 1-nonene a potential biomarker for the consumption of these foods. An alkene that is nonane containing one double bond located at position 1.
Structure
Data?1563862103
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
alpha-NoneneChEBI
N-Non-1-eneChEBI
NoneneChEBI
Nonene-(1)ChEBI
NonyleneChEBI
Propylene trimerChEBI
a-NoneneGenerator
Α-noneneGenerator
IchthyotherolHMDB
Non-1-eneHMDB
Chemical FormulaC9H18
Average Molecular Weight126.2392
Monoisotopic Molecular Weight126.140850576
IUPAC Namenon-1-ene
Traditional Namenonene
CAS Registry Number124-11-8
SMILES
CCCCCCCC=C
InChI Identifier
InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3
InChI KeyJRZJOMJEPLMPRA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassUnsaturated aliphatic hydrocarbons
Direct ParentUnsaturated aliphatic hydrocarbons
Alternative Parents
Substituents
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Alkene
  • Acyclic olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-88 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0011 mg/mL at 25 °CNot Available
LogP5.15Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0036 g/LALOGPS
logP5.14ALOGPS
logP4.16ChemAxon
logS-4.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity43.26 m³·mol⁻¹ChemAxon
Polarizability17.56 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0avr-9100000000-fb26f86cbef6e79675bbSpectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0avr-9100000000-fb26f86cbef6e79675bbSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9000000000-bf1e81f19fae94cfa165Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-3ef540ec3affc6084575Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-5900000000-7b2bb80241b23eb39499Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-e6fc85ba3e1eea7c8698Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-420e3a30b31e16b59babSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-88f45a8651a97cf7c55fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-9500000000-eb6dda58d2c5928e39d4Spectrum
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 IDFDB003313
KNApSAcK IDNot Available
Chemspider ID29025
KEGG Compound IDC08452
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNonene
METLIN IDNot Available
PubChem Compound31285
PDB IDNot Available
ChEBI ID77443
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .