Molecule ID: 56928005

IUPAC Name: [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

Description: The molecule is a pyrrolizine that is the N-oxido derivative of symphytine. Isolated from extracts of comfrey root. It has a role as a metabolite. It is a member of pyrrolizines, a but-2-enoate ester and a tertiary amine oxide. It derives from a symphytine.

SMILES: C/C=C(\C)C(=O)O[C@@H]1CC[N+]2([O-])CC=C(COC(=O)[C@](O)(C(C)C)[C@H](C)O)[C@H]12

SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@@H1][C][C][N+1][Branch1][C][O-1][C][C][=C][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C@][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][C][C][C@H1][Branch1][C][C][O][C@H1][Ring2][Ring1][Branch1][Ring2][Ring1][C]

InChI: InChI=1S/C20H31NO7/c1-6-13(4)18(23)28-16-8-10-21(26)9-7-15(17(16)21)11-27-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17+,20-,21?/m0/s1

Molecular Properties:
- Polar Surface Area: 111.0 Ų
- LogP: 0.8