Record Information
Version1.0
Creation date2010-04-08 22:09:29 UTC
Update date2019-11-26 03:04:36 UTC
Primary IDFDB011138
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl salicylate glucoside
Description2-Methoxycarbonylphenyl beta-D-glucopyranoside 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. 2-Methoxycarbonylphenyl beta-D-glucopyranoside has been detected, but not quantified in, fruits. This could make 2-methoxycarbonylphenyl beta-D-glucopyranoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methoxycarbonylphenyl beta-D-glucopyranoside.
CAS Number10019-60-0
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility15.9 g/LALOGPS
logP-0.9ALOGPS
logP-0.59ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area125.68 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity72.21 m³·mol⁻¹ChemAxon
Polarizability30.1 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H18O8
IUPAC namemethyl 2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate
InChI IdentifierInChI=1S/C14H18O8/c1-20-13(19)7-4-2-3-5-8(7)21-14-12(18)11(17)10(16)9(6-15)22-14/h2-5,9-12,14-18H,6H2,1H3
InChI KeyONKIQNFPVXNOBV-UHFFFAOYSA-N
Isomeric SMILESCOC(=O)C1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O
Average Molecular Weight314.2879
Monoisotopic Molecular Weight314.100167552
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
  • Benzoate ester
  • Benzoic acid or derivatives
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • Sugar acid
  • Monocyclic benzene moiety
  • Monosaccharide
  • Benzenoid
  • Oxane
  • Methyl ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Acetal
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Oxacycle
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Primary alcohol
  • 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-MSMethyl salicylate glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05aj-7490000000-368d9dc53a29ebf6084bSpectrum
Predicted GC-MSMethyl salicylate glucoside, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-1111190000-8ebbef5658cc33487510Spectrum
Predicted GC-MSMethyl salicylate glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uxr-0943000000-e22d026994667a8a9f292016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-1900000000-341f12d1379edcc039132016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ukc-5900000000-b0522226b19d955ab0342016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ik9-1938000000-461b65c4dd3aab3ffb062016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1920000000-11414cd660247fcec5962016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6x-9600000000-b6c71ee54efcfc24bb832016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0709000000-bee41c3ea1cbfdd1366f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9621000000-62160391fde1c9a7e1252021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-9f872b24f82d257c29602021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0g5a-0922000000-1945af74c71096af8ba92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0g4j-1940000000-032a0e0adffcbdf3f8ed2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006t-7910000000-14654ecf657889289e622021-09-24View Spectrum
NMRNot Available
ChemSpider ID3606818
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID4405844
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33137
CRC / DFC (Dictionary of Food Compounds) IDHHB30-H:FZY18-U
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 IDSBLP36-T:FZY18-U
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