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Showing Compound Allium schoenoprasum Anthocyanin-flavonol 3''-acetate (FDB013913)

Record Information
Version1.0
Creation date2010-04-08 22:10:58 UTC
Update date2019-11-26 03:09:17 UTC
Primary IDFDB013913
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAllium schoenoprasum Anthocyanin-flavonol 3''-acetate
DescriptionAllium schoenoprasum Anthocyanin-flavonol 3''-acetate, also known as g-THC CPD, belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Allium schoenoprasum Anthocyanin-flavonol 3''-acetate has been detected, but not quantified in, several different foods, such as green onion, red onion, onion-family vegetables, garden onion (var.), and welsh onions (Allium fistulosum). This could make allium schoenoprasum anthocyanin-flavonol 3''-acetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Allium schoenoprasum Anthocyanin-flavonol 3''-acetate.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.52 g/LALOGPS
logP1.36ALOGPS
logP-5ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)2.38ChemAxon
pKa (Strongest Basic)8.19ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count32ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area573.39 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity313.19 m³·mol⁻¹ChemAxon
Polarizability126.87 ųChemAxon
Number of Rings10ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC59H61O36
IUPAC name7-({3-[(3-{[4-(acetyloxy)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,5-dihydroxyoxan-2-yl]methoxy}-3-oxopropanoyl)oxy]-6-carboxy-4,5-dihydroxyoxan-2-yl}oxy)-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium
InChI IdentifierInChI=1S/C59H60O36/c1-18(62)84-50-40(73)34(91-57(47(50)80)88-31-13-24-26(66)9-22(64)10-29(24)86-48(31)20-4-7-25(65)27(67)8-20)17-83-35(69)14-36(70)92-53-45(78)44(77)52(55(81)82)94-58(53)85-23-11-28(68)37-30(12-23)87-49(19-2-5-21(63)6-3-19)51(41(37)74)93-59-54(43(76)39(72)33(16-61)90-59)95-56-46(79)42(75)38(71)32(15-60)89-56/h2-13,32-34,38-40,42-47,50,52-54,56-61,71-73,75-80H,14-17H2,1H3,(H6-,63,64,65,66,67,68,74,81,82)/p+1
InChI KeyHBUWQFVZPZYYDU-UHFFFAOYSA-O
Isomeric SMILESCC(=O)OC1C(O)C(COC(=O)CC(=O)OC2C(OC3=CC(O)=C4C(O)=C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(=[O+]C4=C3)C3=CC=C(O)C=C3)OC(C(O)C2O)C(O)=O)OC(OC2=C(OC3=CC(O)=CC(=O)C3=C2)C2=CC(O)=C(O)C=C2)C1O
Average Molecular Weight1346.094
Monoisotopic Molecular Weight1345.294253344
Classification
Description Belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-7-O-glucuronides
Alternative Parents
Substituents
  • Flavonoid-7-o-glucuronide
  • Anthocyanidin-3-o-glycoside
  • Anthocyanidin-7-o-glycoside
  • Anthocyanin
  • Flavonoid-7-o-glycoside
  • Flavonoid-3-o-glycoside
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 4-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Anthocyanidin
  • Phenolic glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Tetracarboxylic acid or derivatives
  • Glucuronic acid or derivatives
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • Catechol
  • Beta-hydroxy acid
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Hydroxy acid
  • 1,3-dicarbonyl compound
  • Pyran
  • Monocyclic benzene moiety
  • Oxane
  • Heteroaromatic compound
  • Vinylogous acid
  • Secondary alcohol
  • Carboxylic acid ester
  • Acetal
  • Polyol
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Primary alcohol
  • Alcohol
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic cation
  • 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-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-0209000000-466fde9f949fbf91f12a2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-0209000000-a90ca9b1b24c2950d41d2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02td-5905000000-2aeb93052e2600802f7f2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-3519000000-e633090a8e8993e7cd8d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06vi-5903000000-d7f58b615168600c99792016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6u-9700000000-b8067b298d9c62ab0e362016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00g0-9523000002-a177e6cb9a2e544d2d992021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05g1-7922110001-92ac8dd2ca52b4e167302021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-029j-2682921001-38ad0e71114cd7db56132021-09-22View 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 IDHMDB35253
CRC / DFC (Dictionary of Food Compounds) IDJHY83-G:JJY04-X
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
Garden onionExpected but not quantifiedNot AvailableDFC CODES
Garden onion (var.)Expected but not quantifiedNot AvailableDFC CODES
Green onionExpected but not quantifiedNot AvailableDFC CODES
Red onionExpected but not quantifiedNot AvailableDFC CODES
Welsh onionExpected but not quantifiedNot AvailableDFC CODES
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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