Back to Compounds

Showing Compound 6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside (FDB012272)

Record Information
Version1.0
Creation date2010-04-08 22:10:05 UTC
Update date2019-11-26 03:06:30 UTC
Primary IDFDB012272
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside
Description6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone 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. 6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside has been detected, but not quantified in, herbs and spices. This could make 6-(2-carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility2.18 g/LALOGPS
logP-0.18ALOGPS
logP-0.48ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)3.4ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area162.98 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity100.16 m³·mol⁻¹ChemAxon
Polarizability42.59 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC20H26O10
IUPAC name3-(2,2-dimethyl-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-6-yl)propanoic acid
InChI IdentifierInChI=1S/C20H26O10/c1-20(2)7-11(22)10-5-9(3-4-15(23)24)12(6-13(10)30-20)28-19-18(27)17(26)16(25)14(8-21)29-19/h5-6,14,16-19,21,25-27H,3-4,7-8H2,1-2H3,(H,23,24)
InChI KeyDSNULGSRJZPYOC-UHFFFAOYSA-N
Isomeric SMILESCC1(C)CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1O)C(CCC(O)=O)=C2
Average Molecular Weight426.4144
Monoisotopic Molecular Weight426.152597052
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
  • 2,2-dimethyl-1-benzopyran
  • Chromone
  • O-glycosyl compound
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Aryl alkyl ketone
  • Aryl ketone
  • Alkyl aryl ether
  • Benzenoid
  • Monosaccharide
  • Oxane
  • Secondary alcohol
  • Ketone
  • Monocarboxylic acid or derivatives
  • Acetal
  • Ether
  • Organoheterocyclic compound
  • Carboxylic acid
  • Carboxylic acid derivative
  • Oxacycle
  • Polyol
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Primary 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-MS6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-9318300000-1b9a974bb481cb18eac1Spectrum
Predicted GC-MS6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-4332069000-cdcd622f5d95cd8bff4dSpectrum
Predicted GC-MS6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0691-0194600000-187da7ac80d83a3620002016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-0190000000-abf2cc193da2443ff6192016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-4490000000-311139fbc764abcd68092016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01t9-1262900000-865d1291b7836dc80e712016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1191100000-c7ad13b4dff8521f58f92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08fs-7090000000-3318133683636ed2f87b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05r0-0051900000-088c793034c7d3c04cfb2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-4279500000-6c62b5fb61fc58056bf92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0cdm-4191000000-17150e51f1bb273c4ffa2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0020900000-0d52fabc13f630dfec312021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052b-0291100000-aa18ba3164113c1e9fbe2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mk-5393000000-99af4d06909f5940a98d2021-09-24View 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 IDHMDB34032
CRC / DFC (Dictionary of Food Compounds) IDHFD60-M:HFO35-L
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