Showing metabocard for Nonacosanoic acid (BMDB0002230)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:52:57 UTC
Update Date2020-04-22 15:10:17 UTC
BMDB IDBMDB0002230
Secondary Accession Numbers
  • BMDB02230
Metabolite Identification
Common NameNonacosanoic acid
DescriptionNonacosanoic acid, also known as nonacosylate, belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Based on a literature review a significant number of articles have been published on Nonacosanoic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Nonacosylic acidChEBI
NonacosylateGenerator
NonacosanoateGenerator
N-NonacosanoateHMDB
N-Nonacosanoic acidHMDB
Chemical FormulaC29H58O2
Average Molecular Weight438.7696
Monoisotopic Molecular Weight438.4436811
IUPAC Namenonacosanoic acid
Traditional Namenonacosanoic acid
CAS Registry Number4250-38-8
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
InChI Identifier
InChI=1S/C29H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31/h2-28H2,1H3,(H,30,31)
InChI KeyIHEJEKZAKSNRLY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentVery long-chain fatty acids
Alternative Parents
Substituents
  • Very long-chain fatty acid
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.21ALOGPS
logP12.04ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count27ChemAxon
Refractivity136.9 m³·mol⁻¹ChemAxon
Polarizability62.27 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-0159-3900000000-edc85c08e3db69a53902View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0159-3900000000-edc85c08e3db69a53902View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-7970000000-4da023c557c817a70546View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00g0-9550000000-ff0c6a1a74bb69140469View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-0002900000-6b61d4a3ade33aadc354View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002f-3339200000-c9d6bc9d3d6336b90384View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-5693000000-87179c4ddde80c1e1d01View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0001900000-3303a0aa838e02898d18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000l-1005900000-99f318a11601259e1c20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9113000000-8ac9e81734debc5cd78bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-2001900000-393f1583aea66412b18bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9016800000-e198a2443eb654c07768View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-c4f5939009867689e8c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000900000-0ae83a0e33fcbe5f48f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-1000900000-a926d1a968471e29c61cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9001100000-499437cb2d04f1cc0026View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0002230
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB007126
KNApSAcK IDC00037560
Chemspider ID19071
KEGG Compound IDNot Available
BioCyc IDCPD-8510
BiGG IDNot Available
Wikipedia LinkNonacosylic_acid
METLIN ID4214
PubChem Compound20245
PDB IDNot Available
ChEBI ID84867
References
Synthesis ReferenceBuchta, Emil; Huhn, Christian. Synthesis of long-chain carboxylic acids using vinyl carbalkoxy-alkyl ketones. VI. Arachic acid and nonacosanoic acid. Justus Liebigs Annalen der Chemie (1965), 687 161-0.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available