Molecule ID: 21580075

IUPAC Name: [(2S)-2-[6-[4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]hexanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 8-[4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate

Description: The molecule is an arabidopside in which the glyceride moiety is acylated by cis-12-oxophytodienoyl and cis-dinor-oxyphytodienoyl groups at positions 1 and 2, respectively, and in which the carbohydrate moiety is a beta-D-galactopyranosyl group. The cyclopentenone moiety of both acyl groups is cis-disubstituted. It is an arabidopside, a beta-D-galactoside, a 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol and a diester.

SMILES: CC/C=C\CC1C(=O)C=CC1CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCC1C=CC(=O)C1C/C=C\CC

SELFIES: [C][C][/C][=C][\C][C][C][=Branch1][C][=O][C][=C][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][Ring1][=Branch1][C][/C][=C][\C][C]

InChI: InChI=1S/C43H66O12/c1-3-5-11-19-33-30(23-25-35(33)45)17-13-8-7-9-15-21-38(47)52-28-32(29-53-43-42(51)41(50)40(49)37(27-44)55-43)54-39(48)22-16-10-14-18-31-24-26-36(46)34(31)20-12-6-4-2/h5-6,11-12,23-26,30-34,37,40-44,49-51H,3-4,7-10,13-22,27-29H2,1-2H3/b11-5-,12-6-/t30?,31?,32-,33?,34?,37-,40+,41+,42-,43-/m1/s1

Molecular Properties:
- Polar Surface Area: 186.0 Ų
- LogP: 6.5