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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:35:55 UTC
Update Date2021-09-23 16:35:55 UTC
HMDB IDHMDB0302286
Secondary Accession NumbersNone
Metabolite Identification
Common NameMalvalic acid
DescriptionMalvalic acid, also known as 2-octyl-1-cyclopropene-1-heptanoic acid or 8,9-methylen-8-heptadecensaeure, is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Thus, malvalic acid is considered to be a fatty acid lipid molecule. Malvalic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Malvalic acid can be found in peanut and roselle, which makes malvalic acid a potential biomarker for the consumption of these food products. Malvalic acid is a cyclopropenic fatty acid found in cottonseed oil. The cyclopropene ring is thought to be one of the causes of abnormalities that develop in animals that ingest cottonseed oil. This reactivity could be cause for concern depending on concentration. Hydrogenation of the oil destroys malvalic acid .
Structure
Thumb
Synonyms
ValueSource
2-Octyl-1-cyclopropene-1-heptanoic acidChEBI
8,9-Methylen-8-heptadecensaeureChEBI
8,9-Methylene-8Z-heptadecenoic acidChEBI
MalvalsaeureChEBI
2-Octyl-1-cyclopropene-1-heptanoateGenerator
8,9-Methylene-8Z-heptadecenoateGenerator
MalvalateGenerator
Chemical FormulaC18H32O2
Average Molecular Weight280.4455
Monoisotopic Molecular Weight280.240230268
IUPAC Name7-(2-octylcycloprop-1-en-1-yl)heptanoic acid
Traditional Namemalvalic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCC1=C(CCCCCCC(O)=O)C1
InChI Identifier
InChI=1S/C18H32O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h2-15H2,1H3,(H,19,20)
InChI KeyHPSSZFFAYWBIPY-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
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
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 IDFDB004042
KNApSAcK IDC00001227
Chemspider ID9987
KEGG Compound IDC08321
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10416
PDB IDNot Available
ChEBI ID6673
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