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Showing Compound 7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside (FDB013231)

Record Information
Version1.0
Creation date2010-04-08 22:10:36 UTC
Update date2019-11-26 03:08:10 UTC
Primary IDFDB013231
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside
Description7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-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. 7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside has been detected, but not quantified in, green vegetables. This could make 7-hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside.
CAS Number128701-05-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucosidemanual
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-O-b-D-glucopyranosidemanual
7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-O-b-D-glucosidemanual
Predicted Properties
PropertyValueSource
Water Solubility2.06 g/LALOGPS
logP-0.02ALOGPS
logP-0.9ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)12.11ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area162.98 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity106.91 m³·mol⁻¹ChemAxon
Polarizability43.78 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC21H26O10
IUPAC name5-(4-hydroxy-2-oxopentyl)-2-methyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
InChI IdentifierInChI=1S/C21H26O10/c1-9(23)3-12(24)5-11-6-13(7-15-17(11)14(25)4-10(2)29-15)30-21-20(28)19(27)18(26)16(8-22)31-21/h4,6-7,9,16,18-23,26-28H,3,5,8H2,1-2H3
InChI KeyUCHJBTMJIHWPDI-UHFFFAOYSA-N
Isomeric SMILESCC(O)CC(=O)CC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C=C(C)O2
Average Molecular Weight438.4251
Monoisotopic Molecular Weight438.152597052
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
  • Chromone
  • O-glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • Pyranone
  • Beta-hydroxy ketone
  • Monosaccharide
  • Oxane
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Ketone
  • Secondary alcohol
  • Polyol
  • Oxacycle
  • Organoheterocyclic compound
  • Acetal
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Primary alcohol
  • Organic oxide
  • 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
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 57.53%; H 5.98%; O 36.49%DFC
Melting PointMp 219-221°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]19D -49.1 (c, 0.43 in MeOH)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-059i-9715500000-69d8bf637b22c19477aaSpectrum
Predicted GC-MS7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-4931148000-17b12e228d61bb03105cSpectrum
Predicted GC-MS7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-0081900000-736c845f48553081f16a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1190100000-b6dcb80d70a4c93129872016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3390000000-f209d080fdc31e96717f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002r-1264900000-925271ed8db8fb4bb2462016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-2191200000-0b075475c555928bf80c2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a7i-4190000000-a7c009276d72e35578632016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a70-0190200000-6494f71c85b24b15e07f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a70-2394300000-fe28c1a389ad3507541b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-3390000000-a6020ea49fe9b119d02f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0550-0191600000-9fd6614d1b3b894afc062021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-0692300000-e12431457f270f4b99bb2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ukj-8689000000-2e1b04d9b42d0ef6b7142021-09-24View 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 IDHMDB34698
CRC / DFC (Dictionary of Food Compounds) IDHPW18-O:HPX30-R
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
FoodReference
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