Molecule ID: 45266708

IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-7-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Description: The molecule is conjugate base of pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside. It is a conjugate base of a pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside.

SMILES: O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(=O)cc-3oc2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O

SELFIES: [O][=C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][C@H1][O][C@@H1][Branch2][Branch1][#Branch1][O][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][=Branch1][C][=O][C][=C][Ring2][Ring1][Ring1][O][C][=Ring2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch1][O]

InChI: InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-3-5-17(38)6-4-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-38,40-41,43-48H,13-14H2/b8-2+/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1

Molecular Properties:
- Polar Surface Area: 292.0 Ų
- LogP: -1.2