(cyanidin 3-o-(3-o-acetyl-beta-glucoside) (kaempferol 3-o-(2-o-beta-glucosyl-beta-glucoside)-7-o-beta-glucosiduronic acid) malonate

Structural Information

Molecular Formula

C₅₈H₅₉O₃₇

SMILES

C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)O)O)O)OC(=O)CC(=O)OC[C@H]5[C@H]([C@@H]([C@H]([C@@H](O5)OC6=CC7=C(C=C(C=C7[O+]=C6C8=CC(=C(C=C8)O)O)O)O)O)OC(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O)O

InChI

InChI=1S/C58H58O37/c59-14-30-36(69)40(73)44(77)54(88-30)94-52-41(74)37(70)31(15-60)89-57(52)92-49-39(72)35-26(66)10-21(11-28(35)86-47(49)17-1-4-19(61)5-2-17)84-56-51(43(76)42(75)50(93-56)53(79)80)91-34(68)13-33(67)83-16-32-38(71)48(95-58(81)82)45(78)55(90-32)87-29-12-22-24(64)8-20(62)9-27(22)85-46(29)18-3-6-23(63)25(65)7-18/h1-12,30-32,36-38,40-45,48,50-52,54-57,59-60,69-71,73-78H,13-16H2,(H7-,61,62,63,64,65,66,72,79,80,81,82)/p+1/t30-,31-,32-,36+,37+,38+,40-,41-,42-,43-,44+,45+,48-,50+,51+,52+,54-,55+,56+,57-/m0/s1

InChIKey

YERRMQLRUTYSSR-VHDGMHTISA-O

Compound name

(2R,3S,4S,5R,6S)-5-[3-[[(2S,3R,4S,5R,6S)-4-carboxyoxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[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]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

Related CIDs

• CID 157009815