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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:37:39 UTC
Update Date2022-03-07 02:55:43 UTC
HMDB IDHMDB0038335
Secondary Accession Numbers
  • HMDB38335
Metabolite Identification
Common Name(S)-Mandelic acid O-beta-D-Glucopyranoside
Description(S)-Mandelic acid O-beta-D-Glucopyranoside, also known as (S)-mandelate O-b-D-glucopyranoside, belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond (S)-Mandelic acid O-beta-D-Glucopyranoside has been detected, but not quantified in, fruits. This could make (S)-mandelic acid O-beta-D-glucopyranoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-Mandelic acid O-beta-D-Glucopyranoside.
Structure
Thumb
Synonyms
ValueSource
(S)-Mandelate O-b-D-glucopyranosideGenerator
(S)-Mandelate O-beta-D-glucopyranosideGenerator
(S)-Mandelate O-β-D-glucopyranosideGenerator
(S)-Mandelic acid O-b-D-glucopyranosideGenerator
(S)-Mandelic acid O-β-D-glucopyranosideGenerator
2-Phenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetateHMDB
Chemical FormulaC14H18O8
Average Molecular Weight314.2879
Monoisotopic Molecular Weight314.100167552
IUPAC Name2-phenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetic acid
Traditional Namephenyl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})acetic acid
CAS Registry NumberNot Available
SMILES
OCC1OC(OC(C(O)=O)C2=CC=CC=C2)C(O)C(O)C1O
InChI Identifier
InChI=1S/C14H18O8/c15-6-8-9(16)10(17)11(18)14(21-8)22-12(13(19)20)7-4-2-1-3-5-7/h1-5,8-12,14-18H,6H2,(H,19,20)
InChI KeyPRBPGFIPERGSFI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • Hexose monosaccharide
  • O-glycosyl compound
  • Monocyclic benzene moiety
  • Monosaccharide
  • Oxane
  • Benzenoid
  • Secondary alcohol
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Primary alcohol
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
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 Locations
  • Cytoplasm
  • Extracellular
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 IDFDB017670
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73229629
PDB IDNot Available
ChEBI ID175025
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.. .