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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:36:29 UTC
Update Date2022-03-07 02:56:07 UTC
HMDB IDHMDB0039225
Secondary Accession Numbers
  • HMDB39225
Metabolite Identification
Common Name2-Stearyl citrate
Description2-Stearyl citrate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review very few articles have been published on 2-Stearyl citrate.
Structure
Data?1563863336
Synonyms
ValueSource
2-Stearyl citric acidGenerator
3-Hydroxy-3-[(octadecyloxy)carbonyl]pentanedioateHMDB
Chemical FormulaC24H44O7
Average Molecular Weight444.602
Monoisotopic Molecular Weight444.308703762
IUPAC Name3-hydroxy-3-[(octadecyloxy)carbonyl]pentanedioic acid
Traditional Name3-hydroxy-3-[(octadecyloxy)carbonyl]pentanedioic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)C(O)(CC(O)=O)CC(O)=O
InChI Identifier
InChI=1S/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-23(29)24(30,19-21(25)26)20-22(27)28/h30H,2-20H2,1H3,(H,25,26)(H,27,28)
InChI KeyQILIJDWPBISFBO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Tertiary alcohol
  • Carboxylic acid ester
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point80.4 - 80.9 °CNot 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 Locations
  • Membrane
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 IDFDB018757
KNApSAcK IDNot Available
Chemspider ID30777336
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71587497
PDB IDNot Available
ChEBI IDNot Available
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .