1.0 2010-04-08 22:10:56 UTC 2019-11-26 03:09:10 UTC FDB013851 Allium schoenoprasum Anthocyanin-flavonol Constituent of the flowers of Allium schoenoprasum (chives) [DFC]. Allium schoenoprasum Anthocyanin-flavonol is found in onion-family vegetables. C57H59O35 1304.0574 1303.283688658 7-{[6-carboxy-3-({3-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoyl}oxy)-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-{[6-carboxy-3-({3-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoyl}oxy)-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 OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(O)C3=C(O)C=C(OC4OC(C(O)C(O)C4OC(=O)CC(=O)OCC4OC(OC5=C(OC6=CC(O)=CC(=O)C6=C5)C5=CC(O)=C(O)C=C5)C(O)C(O)C4O)C(O)=O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C57H58O35/c58-14-30-36(68)40(72)46(78)55(86-30)92-52-42(74)37(69)31(15-59)87-57(52)90-49-39(71)35-26(65)10-21(11-28(35)84-48(49)17-1-4-19(60)5-2-17)82-56-51(44(76)43(75)50(91-56)53(79)80)89-34(67)13-33(66)81-16-32-38(70)41(73)45(77)54(88-32)85-29-12-22-24(63)8-20(61)9-27(22)83-47(29)18-3-6-23(62)25(64)7-18/h1-12,30-32,36-38,40-46,50-52,54-59,68-70,72-78H,13-16H2,(H6-,60,61,62,63,64,65,71,79,80)/p+1 YNAGDGFNQJEKFF-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 Tricarboxylic 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 Tricarboxylic acid or derivatives Vinylogous acid logp 1.02 ALOGPS logs -3.24 ALOGPS solubility 7.79e-01 g/l ALOGPS logp -5.5 ChemAxon pka_strongest_acidic 2.38 ChemAxon pka_strongest_basic 8.19 ChemAxon iupac 7-{[6-carboxy-3-({3-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoyl}oxy)-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 1304.0574 ChemAxon mono_mass 1303.283688658 ChemAxon smiles OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(O)C3=C(O)C=C(OC4OC(C(O)C(O)C4OC(=O)CC(=O)OCC4OC(OC5=C(OC6=CC(O)=CC(=O)C6=C5)C5=CC(O)=C(O)C=C5)C(O)C(O)C4O)C(O)=O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O ChemAxon formula C57H59O35 ChemAxon inchi InChI=1S/C57H58O35/c58-14-30-36(68)40(72)46(78)55(86-30)92-52-42(74)37(69)31(15-59)87-57(52)90-49-39(71)35-26(65)10-21(11-28(35)84-48(49)17-1-4-19(60)5-2-17)82-56-51(44(76)43(75)50(91-56)53(79)80)89-34(67)13-33(66)81-16-32-38(70)41(73)45(77)54(88-32)85-29-12-22-24(63)8-20(61)9-27(22)83-47(29)18-3-6-23(62)25(64)7-18/h1-12,30-32,36-38,40-46,50-52,54-59,68-70,72-78H,13-16H2,(H6-,60,61,62,63,64,65,71,79,80)/p+1 ChemAxon inchikey YNAGDGFNQJEKFF-UHFFFAOYSA-O ChemAxon polar_surface_area 567.32 ChemAxon refractivity 304.04 ChemAxon polarizability 123.11 ChemAxon rotatable_bond_count 20 ChemAxon acceptor_count 32 ChemAxon donor_count 19 ChemAxon physiological_charge -2 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 47877 Specdb::MsMs 47878 Specdb::MsMs 47879 Specdb::MsMs 148611 Specdb::MsMs 148612 Specdb::MsMs 148613 Specdb::MsMs 2869143 Specdb::MsMs 2869144 Specdb::MsMs 2869145 Specdb::NmrOneD 130458 Specdb::NmrOneD 130459 Specdb::NmrOneD 130460 Specdb::NmrOneD 130461 Specdb::NmrOneD 130462 Specdb::NmrOneD 130463 Specdb::NmrOneD 130464 Specdb::NmrOneD 130465 Specdb::NmrOneD 130466 Specdb::NmrOneD 130467 Specdb::NmrOneD 130468 Specdb::NmrOneD 130469 Specdb::NmrOneD 130470 Specdb::NmrOneD 130471 Specdb::NmrOneD 130472 Specdb::NmrOneD 130473 Specdb::NmrOneD 130474 Specdb::NmrOneD 130475 Specdb::NmrOneD 130476 Specdb::NmrOneD 130477 HMDB35205 #<Reference:0x000055ce32133138> 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