Showing metabocard for Octacosanoic acid (BMDB0002348)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:54:24 UTC
Update Date2020-05-11 20:02:39 UTC
BMDB IDBMDB0002348
Secondary Accession Numbers
  • BMDB02348
Metabolite Identification
Common NameOctacosanoic acid
DescriptionOctacosanoic acid, also known as 1-octacosanoate or CH3-[CH2]26-COOH, 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 small amount of articles have been published on Octacosanoic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Octacosanoic acidChEBI
CH3-[CH2]26-COOHChEBI
Montanic acidChEBI
N-Octacosanoic acidChEBI
N-Octaeicosanoic acidChEBI
OctacosancarbonsaeureChEBI
OctacosansaeureChEBI
Octacosoic acidChEBI
Octaeicosanoic acidChEBI
1-OctacosanoateGenerator
MontanateGenerator
N-OctacosanoateGenerator
N-OctaeicosanoateGenerator
OctacosoateGenerator
OctaeicosanoateGenerator
OctacosanoateGenerator
Octacosanoic acid, 1-2 calcium saltMeSH, HMDB
Octacosanoic acidMeSH
Chemical FormulaC28H56O2
Average Molecular Weight424.743
Monoisotopic Molecular Weight424.428031036
IUPAC Nameoctacosanoic acid
Traditional Nameoctacosanoic acid
CAS Registry Number506-48-9
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
InChI Identifier
InChI=1S/C28H56O2/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/h2-27H2,1H3,(H,29,30)
InChI KeyUTOPWMOLSKOLTQ-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 Point90.9 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.11ALOGPS
logP11.59ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity132.3 m³·mol⁻¹ChemAxon
Polarizability60.17 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Fibroblasts
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FibroblastsExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0002348
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB007128
KNApSAcK IDC00051638
Chemspider ID10038
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMontanic_acid
METLIN ID6638
PubChem Compound10470
PDB IDNot Available
ChEBI ID31001
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available