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Showing Compound 3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside (FDB017633)

Record Information
Version1.0
Creation date2010-04-08 22:13:12 UTC
Update date2018-05-29 01:32:40 UTC
Primary IDFDB017633
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside
Description3-(3,4-Dihydroxyphenyl)-1-propanol 3'-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. Based on a literature review very few articles have been published on 3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside.
CAS Number71-23-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility8.75 g/LALOGPS
logP-1.1ALOGPS
logP-0.94ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)10.12ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area139.84 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity78.34 m³·mol⁻¹ChemAxon
Polarizability32.91 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H22O8
IUPAC name2-[2-hydroxy-5-(3-hydroxypropyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
InChI IdentifierInChI=1S/C15H22O8/c16-5-1-2-8-3-4-9(18)10(6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h3-4,6,11-21H,1-2,5,7H2
InChI KeyHGKIWLYFVQJOOO-UHFFFAOYSA-N
Isomeric SMILESOCCCC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)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
  • Hexose monosaccharide
  • O-glycosyl compound
  • Phenoxy compound
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • 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

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-08mr-9373000000-6314924f874d7042fa6aSpectrum
Predicted GC-MS3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-2132029000-7f32ede0cb332e731318Spectrum
Predicted GC-MS3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside, TBDMS_3_11, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside, TBDMS_4_11, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside, TBDMS_4_12, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside, "3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside,3TBDMS,#11" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0j59-0915000000-593ada732b848dcd61c42016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxr-0900000000-5c473e772653b90397db2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-2900000000-decc79d666c66e4206132016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00or-1928000000-134c0ad31aa9c9c4d7902016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-0911000000-3ce40f44796c616a2add2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kn-3900000000-e9253bb819ed6a91cfbe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0904000000-5d42305eb4dd3e0ab6ad2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-0901000000-b1d3452debdf5f47e67b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pc9-1910000000-6d2555d56f414514e5be2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-74cb2c8ecbc6e25897942021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-2938000000-c36f9c4cbf6a2d8affcb2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0072-1900000000-ad3a155d9a0206e157462021-09-23View 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 IDHMDB38304
CRC / DFC (Dictionary of Food Compounds) IDJHL07-Z:KYL65-P
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