1.0 2010-04-08 22:10:58 UTC 2019-11-26 03:09:17 UTC FDB013913 Allium schoenoprasum Anthocyanin-flavonol 3''-acetate Constituent of the flowers of Allium schoenoprasum (chives) [DFC]. Allium schoenoprasum Anthocyanin-flavonol 3''-acetate is found in onion-family vegetables. Allium schoenoprasum Anthocyanin-flavonol 3''-acetate C59H61O36 1346.094 1345.294253344 7-({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 7-({3-[(3-{[4-(acetyloxy)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-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 CC(=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 InChI=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 HBUWQFVZPZYYDU-UHFFFAOYSA-O 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. Flavonoid-7-O-glucuronides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1,3-dicarbonyl compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 4-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Anthocyanidin-3-O-glycosides Anthocyanidin-7-O-Glycosides Anthocyanidins Benzene and substituted derivatives Beta hydroxy acids and derivatives Carboxylic acid esters Carboxylic acids Catechols Disaccharides Flavonoid-3-O-glycosides Flavonoid-7-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Organic cations Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Pyrans Secondary alcohols Tetracarboxylic acids and derivatives Vinylogous acids 1,3-dicarbonyl compound 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-o-glucuronide 3'-hydroxyflavonoid 4'-hydroxyflavonoid 4-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Anthocyanidin Anthocyanidin-3-o-glycoside Anthocyanidin-7-o-glycoside Anthocyanin Aromatic heteropolycyclic compound Benzenoid Benzopyran Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Catechol Disaccharide Flavonoid-3-o-glycoside Flavonoid-7-o-glucuronide Flavonoid-7-o-glycoside Glucuronic acid or derivatives Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxy acid Hydroxyflavonoid Monocyclic benzene moiety O-glucuronide O-glycosyl compound Organic cation Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Polyol Primary alcohol Pyran Secondary alcohol Tetracarboxylic acid or derivatives Vinylogous acid logp 1.36 ALOGPS logs -3.43 ALOGPS solubility 5.16e-01 g/l ALOGPS logp -5 ChemAxon pka_strongest_acidic 2.38 ChemAxon pka_strongest_basic 8.19 ChemAxon iupac 7-({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 ChemAxon average_mass 1346.094 ChemAxon mono_mass 1345.294253344 ChemAxon smiles CC(=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 ChemAxon formula C59H61O36 ChemAxon inchi InChI=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 ChemAxon inchikey HBUWQFVZPZYYDU-UHFFFAOYSA-O ChemAxon polar_surface_area 573.39 ChemAxon refractivity 313.19 ChemAxon polarizability 126.87 ChemAxon rotatable_bond_count 22 ChemAxon acceptor_count 32 ChemAxon donor_count 18 ChemAxon physiological_charge -2 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 64902 Specdb::MsMs 64903 Specdb::MsMs 64904 Specdb::MsMs 122187 Specdb::MsMs 122188 Specdb::MsMs 122189 Specdb::MsMs 2396403 Specdb::MsMs 2396404 Specdb::MsMs 2396405 Specdb::NmrOneD 130758 Specdb::NmrOneD 130759 Specdb::NmrOneD 130760 Specdb::NmrOneD 130761 Specdb::NmrOneD 130762 Specdb::NmrOneD 130763 Specdb::NmrOneD 130764 Specdb::NmrOneD 130765 Specdb::NmrOneD 130766 Specdb::NmrOneD 130767 Specdb::NmrOneD 130768 Specdb::NmrOneD 130769 Specdb::NmrOneD 130770 Specdb::NmrOneD 130771 Specdb::NmrOneD 130772 Specdb::NmrOneD 130773 Specdb::NmrOneD 130774 Specdb::NmrOneD 130775 Specdb::NmrOneD 130776 Specdb::NmrOneD 130777 HMDB35253 #<Reference:0x000055ce3249c298> Garden onion Type 1 specific Allium cepa 4679 Garden onion (var.) Type 1 specific Allium cepa var. cepa 4679 Green onion Type 1 Onion-family vegetables Unknown generic Red onion Type 1 Welsh onion Type 1 specific Allium fistulosum 35875