Molecule ID: 71296190

IUPAC Name: 3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Description: The molecule is an anthocyanin cation found in the leaves and stems of Arabidopsis thaliana. It has a role as a metabolite. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)(1-).

SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O

SELFIES: [O][=C][Branch1][C][O][C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][=Branch2][Ring1][O][C][=C][C][Branch1][C][O][=C][C][=O+1][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Branch2][=Branch1][N][O][C@@H1][O][C@H1][Branch2][Ring2][=Branch2][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][=C][Ring2][Ring1][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=C][Ring2][Branch1][=C][Ring2][Branch1][=Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][#Branch1][O]

InChI: InChI=1S/C50H56O30/c51-14-29-36(61)39(64)43(68)48(77-29)73-21-5-1-18(2-6-21)3-8-33(58)70-16-31-38(63)41(66)46(80-47-42(67)35(60)25(55)15-72-47)50(79-31)76-28-12-22-26(74-45(28)19-4-7-23(53)24(54)9-19)10-20(52)11-27(22)75-49-44(69)40(65)37(62)30(78-49)17-71-34(59)13-32(56)57/h1-12,25,29-31,35-44,46-51,55,60-69H,13-17H2,(H3-,52,53,54,56,57)/p+1/b8-3+/t25-,29-,30-,31-,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,46-,47+,48-,49-,50-/m1/s1

Molecular Properties:
- Polar Surface Area: 468.0 Ų
- LogP: nan