Molecule ID: 11979367

IUPAC Name: 3-[[(2R,3S,4R,5R,6S)-3-(2-carboxyacetyl)oxy-4,5-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Description: The molecule is an anthocyanin cation that is pelargonidin in which the hydroxy group at position 3 is substituted by a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl group and the hydroxy group at position 5 is substituted by a 4,6-bis-O-(carboxyacetyl)-beta-D-glucopyranosyl group. It has a role as a plant metabolite. It derives from a pelargonidin.

SMILES: O=C1C=CC(=C2Oc3cc(O)cc(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](OC(=O)CC(=O)O)[C@H](O)[C@H]4O)c3C=C2O[C@@H]2O[C@H](C[O+]=C(O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)C=C1

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

InChI: InChI=1S/C42H40O23/c43-20-6-1-18(2-7-20)3-10-31(50)58-16-27-34(53)35(54)37(56)41(63-27)62-26-13-23-24(60-39(26)19-4-8-21(44)9-5-19)11-22(45)12-25(23)61-42-38(57)36(55)40(65-33(52)15-30(48)49)28(64-42)17-59-32(51)14-29(46)47/h1-13,27-28,34-38,40-42,53-57H,14-17H2,(H4-,43,44,45,46,47,48,49,50)/p+1/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1

Molecular Properties:
- Polar Surface Area: 353.0 Ų
- LogP: nan