Molecule ID: 121225505

IUPAC Name: 2-[[(3S,3aR,4S,9aS,9bR)-4-[2-(4-hydroxyphenyl)acetyl]oxy-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-2-oxoacetic acid

Description: The molecule is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of 11beta,13-dihydrolactucopicrin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, an oxo monocarboxylic acid, a member of phenols and a sesquiterpene lactone. It derives from a 4-hydroxyphenylacetic acid, a lactucin and an oxalic acid.

SMILES: CC1=C2C(=O)C=C(COC(=O)C(=O)O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](OC(=O)Cc2ccc(O)cc2)C1

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

InChI: InChI=1S/C25H24O10/c1-11-7-17(34-18(28)8-13-3-5-15(26)6-4-13)20-12(2)24(31)35-22(20)21-14(9-16(27)19(11)21)10-33-25(32)23(29)30/h3-6,9,12,17,20-22,26H,7-8,10H2,1-2H3,(H,29,30)/t12-,17-,20+,21-,22-/m0/s1

Molecular Properties:
- Polar Surface Area: 154.0 Ų
- LogP: 1.7