Molecule ID: 70698319

IUPAC Name: 3-[[(2R,3S,4R,5R,6S)-3-(2-carboxylatoacetyl)oxy-6-[3-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-7-oxochromen-5-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoate

Description: The molecule is a dicarboxylic acid anion obtained by deprotonation of the two carboxy groups and the 7-hydroxy group of salvianin. It is a conjugate base of a salvianin.

SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(=O)cc3oc(-c4ccc([O-])cc4)c(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc([O-])c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc2-3)[C@H](O)[C@@H](O)[C@@H]1OC(=O)CC(=O)O

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

InChI: InChI=1S/C42H40O24/c43-19-5-3-18(4-6-19)39-26(63-41-37(57)35(55)34(54)27(64-41)15-59-31(51)8-2-17-1-7-22(45)23(46)9-17)12-21-24(61-39)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-43,45-46,54-58H,13-16H2,(H,47,48)(H,49,50)/p-2/b8-2+/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1

Molecular Properties:
- Polar Surface Area: 384.0 Ų
- LogP: 0.0