Record Information
Version1.0
Creation date2010-04-08 22:11:05 UTC
Update date2019-11-26 03:09:33 UTC
Primary IDFDB014124
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameOenanthoside A
DescriptionOenanthoside A 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. Oenanthoside A has been detected, but not quantified in, herbs and spices. This could make oenanthoside a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Oenanthoside A.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility9.45 g/LALOGPS
logP-0.17ALOGPS
logP0.12ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area117.84 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity80.24 m³·mol⁻¹ChemAxon
Polarizability33.21 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H20O8
IUPAC name2-(hydroxymethyl)-6-{[6-(prop-2-en-1-yl)-2H-1,3-benzodioxol-4-yl]oxy}oxane-3,4,5-triol
InChI IdentifierInChI=1S/C16H20O8/c1-2-3-8-4-9-15(22-7-21-9)10(5-8)23-16-14(20)13(19)12(18)11(6-17)24-16/h2,4-5,11-14,16-20H,1,3,6-7H2
InChI KeyWSBIGXWOOLUSSX-UHFFFAOYSA-N
Isomeric SMILESOCC1OC(OC2=CC(CC=C)=CC3=C2OCO3)C(O)C(O)C1O
Average Molecular Weight340.3252
Monoisotopic Molecular Weight340.115817616
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
  • O-glycosyl compound
  • Benzodioxole
  • Benzenoid
  • Oxane
  • Monosaccharide
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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-MSOenanthoside A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00fr-5924000000-d4995a976bbc6b29f656Spectrum
Predicted GC-MSOenanthoside A, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-2311139000-4ce85bdb208169402d41Spectrum
Predicted GC-MSOenanthoside A, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSOenanthoside A, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-0905000000-c202c2c00563baab3c902016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-ac77e3617c2ea0542a862016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01si-2900000000-07c61caa7a78dd8ce5df2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002r-2908000000-57570d43be7fe4b2fe9d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1901000000-00395f40b01874b239532016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-3900000000-fa11bf6e8dc929ac9a472016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0209000000-f850f527c7b7815862bb2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-3914000000-29c315d94dd4145294b32021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03fr-5910000000-b727072e0750e9169dd72021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-0906000000-7734e764142f094e55552021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00c3-0595000000-8764b946d4a8d64a2b052021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-9730000000-15605fcd9ceddd7a35ea2021-09-25View 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 IDHMDB35441
CRC / DFC (Dictionary of Food Compounds) IDNKV52-U:JOC78-Z
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