Record Information
Version1.0
Creation date2010-04-08 22:12:39 UTC
Update date2015-07-20 23:32:46 UTC
Primary IDFDB016809
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthylvanillin glucoside
DescriptionFlavouring ingredient with vanilla aroma
CAS Number122397-96-0
Structure
Thumb
Synonyms
SynonymSource
Ethylvanillin glucosidedb_source
Predicted Properties
PropertyValueSource
Water Solubility7.88 g/LALOGPS
logP-0.42ALOGPS
logP-0.69ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area125.68 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity77.98 m³·mol⁻¹ChemAxon
Polarizability32.22 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H20O8
IUPAC name3-ethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzaldehyde
InChI IdentifierInChI=1S/C15H20O8/c1-2-21-10-5-8(6-16)3-4-9(10)22-15-14(20)13(19)12(18)11(7-17)23-15/h3-6,11-15,17-20H,2,7H2,1H3
InChI KeySWESETWDPGZBCR-UHFFFAOYSA-N
Isomeric SMILESCCOC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(C=O)=C1
Average Molecular Weight328.3145
Monoisotopic Molecular Weight328.115817616
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
  • Benzaldehyde
  • Benzoyl
  • Phenol ether
  • Alkyl aryl ether
  • Aryl-aldehyde
  • Monocyclic benzene moiety
  • Monosaccharide
  • Benzenoid
  • Oxane
  • Secondary alcohol
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Acetal
  • Polyol
  • Aldehyde
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Primary alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 54.88%; H 6.14%; O 38.99%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-08mi-9573000000-47165bfe36ed7b751361View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-0udi-1211159000-34a847e5b9548c305e23View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-02vi-0906000000-29d2953adc2bd3ac8994View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-2e53dd511a5b0671ca0dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ri-1900000000-ae6a21a86fa7fe5b6386View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00or-1829000000-e861115f2f51ba311a7cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1911000000-7c4196b0d12147a5b80eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-2900000000-e33fba9c6f6b02de5171View in MoNA
ChemSpider ID10677372
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID13965320
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37682
CRC / DFC (Dictionary of Food Compounds) IDHCW75-Q:KTJ45-Q
EAFUS ID1321
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1407601
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
mild
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vanilla
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference