Showing metabocard for (E)-2-Nonen-1-ol (BMDB0063696)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-02-10 19:46:39 UTC
Update Date2020-04-16 17:52:51 UTC
BMDB IDBMDB0063696
Secondary Accession Numbers
  • BMDB63696
Metabolite Identification
Common Name(E)-2-Nonen-1-ol
Description2-Nonen-1-ol, also known as (e)-2-nonenol or trans-2-nonenol, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 2-nonen-1-ol is considered to be a fatty alcohol. Based on a literature review a significant number of articles have been published on 2-Nonen-1-ol.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2E)-2-Nonen-1-olChEBI
(2E)-Nonen-1-olChEBI
(e)-2-Nonen-1-olChEBI
(e)-2-NonenolChEBI
(e)-Non-2-enolChEBI
trans-2-Nonen-1-olChEBI
trans-2-NonenolChEBI
2-Nonene-1-olHMDB
FEMA 3379HMDB
Chemical FormulaC9H18O
Average Molecular Weight142.2386
Monoisotopic Molecular Weight142.135765198
IUPAC Name(2E)-non-2-en-1-ol
Traditional Name(2E)-non-2-en-1-ol
CAS Registry NumberNot Available
SMILES
CCCCCC\C=C\CO
InChI Identifier
InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h7-8,10H,2-6,9H2,1H3/b8-7+
InChI KeyNSSALFVIQPAIQK-BQYQJAHWSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP3.58ALOGPS
logP2.82ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)16.08ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity46.1 m³·mol⁻¹ChemAxon
Polarizability18.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05i3-9100000000-6810e1d10e9b99240c73View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00dl-9500000000-b81ce18a3056c661ecf8View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-1900000000-abdb8077566c063f1845View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-7900000000-c83baebaa92921866fa0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-2a9977066808fdbf6149View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-4a6471b0055f31354db0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-1900000000-e3f181a78e3dac4eebacView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-9300000000-d0222200661fec68de09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-31a4c0b614cfbc7c3156View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-855ac01da6e365edf56fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-9000000000-5df66827a1cef0b10a2dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aou-9000000000-a7631746c7f5036a56aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-8811445786e97f06f1a5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-d51d73912147d097bf5aView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Colostrum
  • Muscle
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
ColostrumDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Commercial Product/bacterial growth on ground beef		 details
MuscleDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Commercial Product/bacterial growth on ground beef		 details
HMDB IDHMDB0041498
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021468
KNApSAcK IDC00029344
Chemspider ID4517048
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5364941
PDB IDNot Available
ChEBI ID142604
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available