Molecule ID: 71296133

IUPAC Name: 3-[[(2R,3S,4S,5R,6R)-6-[(2Z,6E,10E,14S)-14-[(2S,3R,4R,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Description: The molecule is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a malonylglucosyl residue at C-20 and a rhamnosyl(malonyl)glucosyl moiety at C-3. It has a role as a metabolite. It is a disaccharide derivative and a diterpene glycoside. It derives from a lyciumoside IV.

SMILES: C=C[C@](C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C44H68O22/c1-7-44(6,66-43-39(58)36(55)40(27(64-43)21-60-31(50)18-29(47)48)65-42-38(57)34(53)32(51)25(5)62-42)16-10-15-23(3)12-8-11-22(2)13-9-14-24(4)19-61-41-37(56)35(54)33(52)26(63-41)20-59-30(49)17-28(45)46/h7,11,14-15,25-27,32-43,51-58H,1,8-10,12-13,16-21H2,2-6H3,(H,45,46)(H,47,48)/b22-11+,23-15+,24-14-/t25-,26+,27+,32-,33+,34+,35-,36+,37+,38+,39+,40+,41+,42-,43-,44+/m0/s1

Molecular Properties:
- Polar Surface Area: 344.0 Ų
- LogP: 0.3