cathasterone

Properties Image MNX_ID MNXM45839 reference chebi:23057 formula C28H48O3 global charge 0 mol weight 432.689 InChIKey JSVPGVHCEQDJCZ-VGEHDTSWSA-N InChI InChI=1S/C28H48O3/c1-16(2)17(3)13-25(30)18(4)21-7-8-22-20-15-26(31)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-25,29-30H,7-15H2,1-6H3/t17-,18+,19+,20+,21-,22+,23+,24-,25+,27-,28-/m1/s1 SMILES CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MNX internals InChI (mnx) InChI=1/C28H48O3/c1-16(2)17(3)13-25(30)18(4)21-7-8-22-20-15-26(31)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-25,29-30H,7-15H2,1-6H3/t17-,18+,19+,20+,21-,22+,23+,24-,25+,27-,28-/m1/s1 SMILES (mnx) [CH3:1][CH:16]([CH3:2])[C@H:17]([CH3:3])[CH2:13][C@@H:25]([C@@H:18]([CH3:4])[C@H:21]1[CH2:7][CH2:8][C@H:22]2[C@@H:20]3[CH2:15][C:26](=[O:31])[C@H:24]4[CH2:14][C@@H:19]([OH:29])[CH2:9][CH2:11][C@:28]4([CH3:6])[C@H:23]3[CH2:10][CH2:12][C@:27]12[CH3:5])[OH:30]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 11 in models (compartimentalized) 3