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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 09:03:22 UTC
Update Date2021-09-24 09:03:22 UTC
HMDB IDHMDB0304342
Secondary Accession NumbersNone
Metabolite Identification
Common Namedocosanedioate
DescriptionDocosanedioate, also known as docosanedioic acid or c22:0-dca(2-), is a member of the class of compounds known as very long-chain fatty acids. Very long-chain fatty acids are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Docosanedioate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Docosanedioate can be found in a number of food items such as pomes, green zucchini, pot marjoram, and rowal, which makes docosanedioate a potential biomarker for the consumption of these food products. Docosanedioic acid is a dicarboxylic acid with the linear formula HOOC(CH2)20COOH .
Structure
Thumb
Synonyms
ValueSource
C22:0-DCA(2-)ChEBI
DocosanedioateChEBI
Docosanedioic acidGenerator
Docosanedioic acid(2-)Generator
Chemical FormulaC22H40O4
Average Molecular Weight368.559
Monoisotopic Molecular Weight368.293756928
IUPAC Namedocosanedioate
Traditional Namedocosanedioate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)CCCCCCCCCCCCCCCCCCCCC([O-])=O
InChI Identifier
InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26)/p-2
InChI KeyDGXRZJSPDXZJFG-UHFFFAOYSA-L
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
  • Dicarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030835
KNApSAcK IDNot Available
Chemspider ID11208007
KEGG Compound IDNot Available
BioCyc IDCPD-13101
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID76299
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available