Record Information
Version1.0
Creation date2010-04-08 22:13:14 UTC
Update date2019-11-26 03:15:01 UTC
Primary IDFDB017670
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility25.7 g/LALOGPS
logP-1.4ALOGPS
logP-0.88ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)3.49ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area136.68 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity71.12 m³·mol⁻¹ChemAxon
Polarizability29.89 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H18O8
IUPAC name2-phenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetic acid
InChI IdentifierInChI=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
Isomeric SMILESOCC1OC(OC(C(O)=O)C2=CC=CC=C2)C(O)C(O)C1O
Average Molecular Weight314.2879
Monoisotopic Molecular Weight314.100167552
Classification
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
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(S)-Mandelic acid O-beta-D-Glucopyranoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0zg1-9680000000-78600eb2023f4b9f4ecdSpectrum
Predicted GC-MS(S)-Mandelic acid O-beta-D-Glucopyranoside, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0bt9-3221139000-8be0b493f7948d2b24f3Spectrum
Predicted GC-MS(S)-Mandelic acid O-beta-D-Glucopyranoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(S)-Mandelic acid O-beta-D-Glucopyranoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uy1-0942000000-b442040b780cb37891ab2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pb9-0910000000-8036c9f316fffe9bc5632016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pbi-3900000000-ebccff5f39ae486da3a92016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ik9-1936000000-cd40d4e103f03a76e6042016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-1910000000-2df10a2a75cbdeabaca52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pdi-6900000000-134576b7cf45f4e342e12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0119000000-310782757f687cb6d0b32021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0w2c-2922000000-bf28a081482ead88d9ff2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2900000000-e935da2de2a570429d672021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0549000000-3b4c1dd33880acf4c5562021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9700000000-53a29e9d878c264ffedb2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9600000000-8941f3d71b8b179eb1d12021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38335
CRC / DFC (Dictionary of Food Compounds) IDFCQ62-K:KYV59-O
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference