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Showing Compound (±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside (FDB011077)

Record Information
Version1.0
Creation date2010-04-08 22:09:27 UTC
Update date2019-11-26 03:04:32 UTC
Primary IDFDB011077
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside
Description(±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose (±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside has been detected, but not quantified in, herbs and spices. This could make (±)-3-(4-hydroxyphenyl)-1,2-propanediol 4'-O-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside.
CAS Number57-55-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility9.25 g/LALOGPS
logP-1.3ALOGPS
logP-1.7ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area139.84 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity77.72 m³·mol⁻¹ChemAxon
Polarizability32.93 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H22O8
IUPAC name2-[4-(2,3-dihydroxypropyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
InChI IdentifierInChI=1S/C15H22O8/c16-6-9(18)5-8-1-3-10(4-2-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h1-4,9,11-21H,5-7H2
InChI KeyUBOMSXSQLRMBSD-UHFFFAOYSA-N
Isomeric SMILESOCC(O)CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1
Average Molecular Weight330.3304
Monoisotopic Molecular Weight330.13146768
Classification
Description Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic glycosides
Alternative Parents
Substituents
  • Phenolic glycoside
  • O-glycosyl compound
  • Phenoxy compound
  • Phenol ether
  • Monocyclic benzene moiety
  • Monosaccharide
  • Benzenoid
  • Oxane
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • 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(±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-5694000000-e66dda32edaa25daecbaSpectrum
Predicted GC-MS(±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-1131129000-423a3581400ab09faa63Spectrum
Predicted GC-MS(±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0i0r-0925000000-762022048047eed1223a2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-c0a3e27eb112528e0fd92016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-2900000000-57c681eef13bd97ff70a2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00or-2839000000-ba6bdedb803f25ee43f42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014s-2921000000-b6f68d7da80fd5b3dc022016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aos-5900000000-ac07e90b8e5e8e21d4752016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uxr-0902000000-5bcddf70faceb73afb072021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0901000000-c64dc962192b05df418e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-0920000000-bec4264b1ca68aa3a63f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0109000000-af2058b30193bb30db632021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-2980000000-b33f639facb12669834c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4m-7921000000-2f186a1837e2eb36ae542021-09-22View 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 IDHMDB33082
CRC / DFC (Dictionary of Food Compounds) IDBOX25-Y:FYN54-S
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