Record Information
Version1.0
Creation date2010-04-08 22:09:35 UTC
Update date2018-05-28 22:27:18 UTC
Primary IDFDB011324
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(1RS,2RS)-Guaiacylglycerol 1-glucoside
Description(1RS,2RS)-Guaiacylglycerol 1-glucoside 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 (1RS,2RS)-Guaiacylglycerol 1-glucoside.
CAS Number481-06-1
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility17.5 g/LALOGPS
logP-1.8ALOGPS
logP-2.3ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)9.91ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area169.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity85.66 m³·mol⁻¹ChemAxon
Polarizability36.49 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H24O10
IUPAC name2-[2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
InChI IdentifierInChI=1S/C16H24O10/c1-24-10-4-7(2-3-8(10)19)15(9(20)5-17)26-16-14(23)13(22)12(21)11(6-18)25-16/h2-4,9,11-23H,5-6H2,1H3
InChI KeyXIMYPIWCALSSQZ-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(O)C=CC(=C1)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO
Average Molecular Weight376.3558
Monoisotopic Molecular Weight376.136946988
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
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Oxane
  • Monosaccharide
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Polyol
  • Hydrocarbon derivative
  • Alcohol
  • Primary 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(1RS,2RS)-Guaiacylglycerol 1-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0bu0-6938000000-aa24a31718b3cf7ae34aSpectrum
Predicted GC-MS(1RS,2RS)-Guaiacylglycerol 1-glucoside, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0gx1-4272019000-ab77ed40cbfc7b5ab91aSpectrum
Predicted GC-MS(1RS,2RS)-Guaiacylglycerol 1-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0691-1759000000-95809697e573dd8a8f3f2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-0931000000-ebb2e4d30fc307d7e5982016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ot-5910000000-57ea3b59752f221d383e2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2449000000-d15b3aa8dc55885313ab2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dj-2954000000-ce75c8d13cff6caaad452016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08fv-9720000000-02d375fb0e93faa947a72016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0913000000-aef00149228737c062f12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f72-0900000000-2cef2c7ce9898fea955c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f9j-2921000000-21a0fd48920fc90a31ba2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-a632ce928873dcdfe9dc2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-005i-1917000000-46013863de4dab3cba302021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0541-4911000000-10bff5f9c95afca5db4c2021-09-23View 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 IDHMDB33300
CRC / DFC (Dictionary of Food Compounds) IDGMX24-M:GMX28-Q
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