Showing metabocard for Oleonitrile (BMDB0109746)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-05-06 19:45:12 UTC
Update Date2020-05-07 14:44:53 UTC
BMDB IDBMDB0109746
Secondary Accession NumbersNone
Metabolite Identification
Common NameOleonitrile
Descriptionoleonitrile belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. oleonitrile is possibly neutral. A fatty nitrile obtained by formal condensation of oleic acid with ammonia.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(Z)-9-OctadecenenitrileChEBI
(Z)-Octadec-9-enenitrileChEBI
cis-9-OctadecenenitrileChEBI
Oleic acid nitrileChEBI
Oleic nitrileChEBI
OleoylnitrileChEBI
Oleyl nitrileChEBI
OleylonitrileChEBI
Oleate nitrileGenerator
Chemical FormulaC18H33N
Average Molecular Weight263.469
Monoisotopic Molecular Weight263.261300067
IUPAC Name(9Z)-octadec-9-enenitrile
Traditional Name9-octadecenenitrile, (Z)-
CAS Registry NumberNot Available
SMILES
CCCCCCCC\C=C/CCCCCCCC#N
InChI Identifier
InChI=1S/C18H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10H,2-8,11-17H2,1H3/b10-9-
InChI KeyUIAMCVSNZQYIQS-KTKRTIGZSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOrganic cyanides
Direct ParentNitriles
Alternative Parents
Substituents
  • Nitrile
  • Carbonitrile
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.11ALOGPS
logP6.84ChemAxon
logS-5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity86.38 m³·mol⁻¹ChemAxon
Polarizability35.93 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0190000000-9ba6c1a6d974aa53e401View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ot-4890000000-d70558021784972a7146View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-8920000000-860176f95accc7e2d01dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-498d5224f4b72e360d8dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1090000000-df4c118697afdc0db965View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002g-8690000000-4837964b75269a0b0691View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Semen
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SemenDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6420241
PDB IDNot Available
ChEBI ID133637
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available