Molecule ID: 138911140

IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Description: The molecule is a glycosyloxyflavone that is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside] in which the hydroxy group at position 6 of the beta-D-glucosyl group has been converted to the corresponding acetate. Identified in PMID: 23549747 Fig. S21 peak 4. It is an acetate ester and a glycosyloxyflavone. It derives from a myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside]. It is a conjugate acid of a myricetin 3-O-[(6-O-acetyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-).

SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4cc(O)c(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)O[C@@H](C)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C29H32O18/c1-8-18(35)23(40)27(47-28-24(41)22(39)20(37)16(45-28)7-42-9(2)30)29(43-8)46-26-21(38)17-12(32)5-11(31)6-15(17)44-25(26)10-3-13(33)19(36)14(34)4-10/h3-6,8,16,18,20,22-24,27-29,31-37,39-41H,7H2,1-2H3/t8-,16+,18-,20+,22-,23+,24+,27+,28-,29-/m0/s1

Molecular Properties:
- Polar Surface Area: 292.0 Ų
- LogP: -1.1