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Showing Compound (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside (FDB020389)

Record Information
Version1.0
Creation date2010-04-08 22:14:59 UTC
Update date2018-05-29 01:46:21 UTC
Primary IDFDB020389
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside
Description(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-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. Based on a literature review very few articles have been published on (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside.
CAS Number84744-60-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility24.7 g/LALOGPS
logP-1.8ALOGPS
logP-2.1ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)9.47ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area160.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity79.19 m³·mol⁻¹ChemAxon
Polarizability33.45 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H22O9
IUPAC name2-{[1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChI IdentifierInChI=1S/C15H22O9/c16-5-9(11(19)7-1-3-8(18)4-2-7)23-15-14(22)13(21)12(20)10(6-17)24-15/h1-4,9-22H,5-6H2
InChI KeyNHBYOQPNAVRZAE-UHFFFAOYSA-N
Isomeric SMILESOCC(OC1OC(CO)C(O)C(O)C1O)C(O)C1=CC=C(O)C=C1
Average Molecular Weight346.3298
Monoisotopic Molecular Weight346.126382302
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
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Monosaccharide
  • Oxane
  • Benzenoid
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Alcohol
  • Hydrocarbon derivative
  • Primary alcohol
  • Aromatic alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-3912000000-9d03f464b1326e0c25a7Spectrum
Predicted GC-MS(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-1921024000-6a0bec6130a85c07584bSpectrum
Predicted GC-MS(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside, TBDMS_3_17, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside, TBDMS_4_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside, TBDMS_4_21, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside, TBDMS_4_24, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside, TBDMS_4_25, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside, "(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,#17" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00n1-0904000000-1315c78b7e7919b3d3c92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-0900000000-0ae40274ca6aec3100952017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-096r-7900000000-a41cd9c851ab7fbef5742017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00nb-1904000000-ac05bf0d23c8165acaf42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02c6-4901000000-c69cefd4063c0071ab4e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bu3-8900000000-77265f60434cc59bd7d62017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0409000000-4842b55c8713a2f811602021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-07dk-3901000000-8fe9ab2030d7a20899012021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zfu-8900000000-683f867978b2305755592021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0901000000-1a0f477d3f6fb72d483e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1900000000-ba427443203163e731862021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9600000000-13469c8a3696c6bfce2e2021-09-23View 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 IDHMDB40601
CRC / DFC (Dictionary of Food Compounds) IDMSC74-E:MSC76-G
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