Isoandrocymbine

Properties Image MNX_ID MNXM91210 reference chebi:80673 formula C21H25NO5 global charge 0 mol weight 371.433 InChIKey IJGDMFUAWANQSX-LHSJRXKWSA-N InChI InChI=1S/C21H25NO5/c1-22-8-7-21-11-17(25-2)15(23)10-13(21)14(22)6-5-12-9-16(24)19(26-3)20(27-4)18(12)21/h9-11,14,24H,5-8H2,1-4H3/t14-,21+/m0/s1 SMILES COC1=C[C@@]23CCN(C)[C@@H](CCC4=C2C(OC)=C(OC)C(O)=C4)C3=CC1=O MNX internals InChI (mnx) InChI=1/C21H25NO5/c1-22-8-7-21-11-17(25-2)15(23)10-13(21)14(22)6-5-12-9-16(24)19(26-3)20(27-4)18(12)21/h9-11,14,24H,5-8H2,1-4H3/t14-,21?/m0/s1 SMILES (mnx) [CH3:1][N:22]1[CH2:8][CH2:7][C@@:21]23[CH:11]=[C:17]([O:25][CH3:2])[C:15](=[O:23])[CH:10]=[C:13]2[C@@H:14]1[CH2:6][CH2:5][C:12]1=[C:18]3[C:20]([O:27][CH3:4])=[C:19]([O:26][CH3:3])[C:16]([OH:24])=[CH:9]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 5 in models (compartimentalized) 0