Met005321: Isojervine

Metabolite Information

Name

Isojervine

IUPAC Name

(3S,6bR,10aR,11bS)-3-hydroxy-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,3,4,6,6b,7,8,10a-octahydro-1H-benzo[a]fluoren-11-one

Molecular Formula

C27H39NO3

Molecular Weight

425.6

Exact Mass

425.2929941

SMILES

CC1CC(C(NC1)C(C)C2=C(C3C(CC2)C4=C(C3=O)C5(CCC(CC5=CC4)O)C)C)O

InChIKey

JEOLXONPOHXANX-DHIKOAJXSA-N

InChI

InChI=1S/C27H39NO3/c1-14-11-22(30)25(28-13-14)16(3)19-7-8-20-21-6-5-17-12-18(29)9-10-27(17,4)24(21)26(31)23(20)15(19)2/h5,14,16,18,20,22-23,25,28-30H,6-13H2,1-4H3/t14-,16-,18-,20-,22+,23-,25-,27-/m0/s1