Met008252: Symlandine

Metabolite Information

Name

Symlandine

IUPAC Name

[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

Molecular Formula

C20H31NO6

Molecular Weight

381.5

Exact Mass

381.2151377

SMILES

CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O

InChIKey

MVWPTZQHBOWRTF-QKJMJVMDSA-N

InChI

InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(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-/m0/s1