Molecule Identification Common Name (Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate Definition (cyanidin 3-o-beta-glucoside)(kaempferol 3-o-(2-o-beta-glucosyl-beta-glucoside)-7-o-beta-glucosiduronic acid) malonate is practically insoluble (in water) and a moderately acidic compound (based on its pKa). (cyanidin 3-o-beta-glucoside)(kaempferol 3-o-(2-o-beta-glucosyl-beta-glucoside)-7-o-beta-glucosiduronic acid) malonate can be found in chives, which makes (cyanidin 3-o-beta-glucoside)(kaempferol 3-o-(2-o-beta-glucosyl-beta-glucoside)-7-o-beta-glucosiduronic acid) malonate a potential biomarker for the consumption of this food product. Structure OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](CO)O[C@H]2OC2=C(OC3=CC(O[C@@H]4O[C@H]([C@@H](O)[C@H](O)[C@H]4OC(=O)CC(=O)OC[C@@H]4O[C@@H](OC5=C([O+]=C6C=C(O)C=C(O)C6=C5)C5=CC(O)=C(O)C=C5)[C@H](O)[C@@H](O)[C@@H]4O)C(O)=O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O 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/t30-,31-,32-,36+,37+,38+,40-,41-,42-,43-,44-,45+,46+,50+,51+,52+,54+,55-,56+,57-/m0/s1 Synonyms Value Source (Cyanidin 3-O-b-glucoside)(kaempferol 3-O-(2-O-b-glucosyl-b-glucoside)-7-O-b-glucosiduronate) malonate Generator (Cyanidin 3-O-b-glucoside)(kaempferol 3-O-(2-O-b-glucosyl-b-glucoside)-7-O-b-glucosiduronic acid) malonic acid Generator (Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronate) malonate Generator (Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonic acid Generator (Cyanidin 3-O-β-glucoside)(kaempferol 3-O-(2-O-β-glucosyl-β-glucoside)-7-O-β-glucosiduronate) malonate Generator (Cyanidin 3-O-β-glucoside)(kaempferol 3-O-(2-O-β-glucosyl-β-glucoside)-7-O-β-glucosiduronic acid) malonic acid Generator
Chemical Formula C57 H59 O35 Average Molecular Weight 1304.0574 Monoisotopic Molecular Weight 1303.283688658 IUPAC Name 3-{[(2S,3R,4S,5S,6S)-6-{[(3-{[(2S,3R,4S,5S,6R)-6-carboxy-2-[(3-{[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium Traditional Name 3-{[(2S,3R,4S,5S,6S)-6-{[(3-{[(2S,3R,4S,5S,6R)-6-carboxy-2-[(3-{[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium CAS Registry Number 289656-01-5 SMILES OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](CO)O[C@H]2OC2=C(OC3=CC(O[C@@H]4O[C@H]([C@@H](O)[C@H](O)[C@H]4OC(=O)CC(=O)OC[C@@H]4O[C@@H](OC5=C([O+]=C6C=C(O)C=C(O)C6=C5)C5=CC(O)=C(O)C=C5)[C@H](O)[C@@H](O)[C@@H]4O)C(O)=O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier 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/t30-,31-,32-,36+,37+,38+,40-,41-,42-,43-,44-,45+,46+,50+,51+,52+,54+,55-,56+,57-/m0/s1
InChI Key YNAGDGFNQJEKFF-HDRGTTCUSA-O 
