Molecule ID: 443918

IUPAC Name: 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-one

Description: The molecule is the conjugate base of pelargonidin 3-O-rutinoside; major species at pH 7.3. It is a conjugate base of a pelargonidin 3-O-rutinoside.

SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(=O)cc-4oc3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-28,30-36H,9H2,1H3/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 225.0 Ų
- LogP: -2.5