Molecule ID: 5280803

IUPAC Name: 3-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Description: The molecule is a glycosyloxyflavone that is the 6''-malanoate ester of apiin. It has a role as a plant metabolite. It is a glycosyloxyflavone, a dihydroxyflavone, a malonate ester and a disaccharide derivative. It derives from an apiin.

SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[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][Ring2][Ring2][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][=C][=C][Ring2][Ring1][Ring1][C@H1][Branch1][P][O][C@@H1][O][C][C@][Branch1][C][O][Branch1][Ring1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Branch1][O]

InChI: InChI=1S/C29H30O17/c30-10-29(40)11-42-28(26(29)39)46-25-24(38)23(37)19(9-41-21(36)8-20(34)35)45-27(25)43-14-5-15(32)22-16(33)7-17(44-18(22)6-14)12-1-3-13(31)4-2-12/h1-7,19,23-28,30-32,37-40H,8-11H2,(H,34,35)/t19-,23-,24+,25-,26+,27-,28+,29-/m1/s1

Molecular Properties:
- Polar Surface Area: 268.0 Ų
- LogP: -0.6