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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 06:15:21 UTC
Update Date2021-09-24 06:15:21 UTC
HMDB IDHMDB0303992
Secondary Accession NumbersNone
Metabolite Identification
Common Name(R)-pantoate
Description(r)-pantoate, also known as (R)-pantoic acid, is a member of the class of compounds known as hydroxy fatty acids. Hydroxy fatty acids are fatty acids in which the chain bears a hydroxyl group (r)-pantoate is soluble (in water) and a weakly acidic compound (based on its pKa). (r)-pantoate can be found in a number of food items such as spinach, gooseberry, chanterelle, and walnut, which makes (r)-pantoate a potential biomarker for the consumption of these food products.
Structure
Thumb
Synonyms
ValueSource
(R)-Pantoic acidGenerator
Chemical FormulaC6H11O4
Average Molecular Weight147.151
Monoisotopic Molecular Weight147.066282414
IUPAC Name2,4-dihydroxy-3,3-dimethylbutanoate
Traditional Name2,4-dihydroxy-3,3-dimethylbutanoate
CAS Registry NumberNot Available
SMILES
CC(C)(CO)C(O)C([O-])=O
InChI Identifier
InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1
InChI KeyOTOIIPJYVQJATP-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentHydroxy fatty acids
Alternative Parents
Substituents
  • Branched fatty acid
  • Hydroxy fatty acid
  • Methyl-branched fatty acid
  • Short-chain hydroxy acid
  • Monosaccharide
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organooxygen compound
  • Primary alcohol
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
Process
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 IDFDB030150
KNApSAcK IDNot Available
Chemspider ID2532948
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3283973
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 ReferencesNot Available