brassicicene C

Properties Image MNX_ID MNXM148976 reference metacycM:CPD-16830 formula C21H32O4 global charge 0 mol weight 348.483 InChIKey JYZGDIADQSQUAG-POPLHLQASA-N InChI InChI=1S/C21H32O4/c1-11(2)19-16-9-18(22)12(3)14-6-7-21(24,10-25-5)17(14)8-15(16)13(4)20(19)23/h8,11-15,18,22,24H,6-7,9-10H2,1-5H3/b17-8+/t12-,13+,14+,15+,18?,21?/m1/s1 SMILES COCC1(O)CC[C@@H]2/C1=C\[C@@H]1C(=C(C(C)C)C(=O)[C@H]1C)CC(O)[C@@H]2C MNX internals InChI (mnx) InChI=1/C21H32O4/c1-11(2)19-16-9-18(22)12(3)14-6-7-21(24,10-25-5)17(14)8-15(16)13(4)20(19)23/h8,11-15,18,22,24H,6-7,9-10H2,1-5H3/b17-8+/t12-,13+,14+,15+,18?,21?/m1/s1 SMILES (mnx) [CH3:1][CH:11]([CH3:2])[C:19]1=[C:16]2[CH2:9][CH:18]([OH:22])[C@H:12]([CH3:3])[C@@H:14]3[CH2:6][CH2:7][C:21]([CH2:10][O:25][CH3:5])([OH:24])/[C:17]3=[CH:8]/[C@H:15]2[C@H:13]([CH3:4])[C:20]1=[O:23]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 0