Showing metabocard for Octadecanedioic acid (BMDB0000782)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:36:28 UTC
Update Date2020-05-05 18:37:22 UTC
BMDB IDBMDB0000782
Secondary Accession Numbers
  • BMDB00782
Metabolite Identification
Common NameOctadecanedioic acid
DescriptionOctadecanedioic acid, also known as 1,18-octadecanedioate or octadecane-1,18-dioate, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a significant number of articles have been published on Octadecanedioic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,16-Hexadecanedicarboxylic acidChEBI
1,18-Octadecadioic acidChEBI
1,18-Octadecanedioic acidChEBI
Octadecane-1,18-dioic acidChEBI
1,16-HexadecanedicarboxylateGenerator
1,18-OctadecadioateGenerator
1,18-OctadecanedioateGenerator
Octadecane-1,18-dioateGenerator
OctadecanedioateGenerator
Chemical FormulaC18H34O4
Average Molecular Weight314.4602
Monoisotopic Molecular Weight314.245709576
IUPAC Nameoctadecanedioic acid
Traditional Nameoctadecanedioic acid
CAS Registry Number871-70-5
SMILES
OC(=O)CCCCCCCCCCCCCCCCC(O)=O
InChI Identifier
InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)
InChI KeyBNJOQKFENDDGSC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Dicarboxylic 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
StatusDetected but not Quantified
Origin
  • Endogenous
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
logP5.86ALOGPS
logP5.83ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)4.65ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity87.95 m³·mol⁻¹ChemAxon
Polarizability39.65 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
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0000782
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022239
KNApSAcK IDNot Available
Chemspider ID63283
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5748
PubChem Compound70095
PDB IDNot Available
ChEBI ID133086
References
Synthesis ReferenceDrake, Nathan L.; Melamed, Sidney. Tetratriacontanoic acid and related compounds. Journal of the American Chemical Society (1948), 70 364-7.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available