2,22,25-trideoxyecdysone

Properties Image MNX_ID MNXM6663 reference chebi:19290 formula C27H44O3 global charge 0 mol weight 416.646 InChIKey FADCOUQPHXGWQS-ZCDXYYCTSA-N InChI InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)20-11-14-27(30)22-16-24(29)23-15-19(28)9-12-25(23,4)21(22)10-13-26(20,27)5/h16-21,23,28,30H,6-15H2,1-5H3/t18-,19+,20-,21+,23+,25-,26-,27-/m1/s1 SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MNX internals InChI (mnx) InChI=1/C27H44O3/c1-17(2)7-6-8-18(3)20-11-14-27(30)22-16-24(29)23-15-19(28)9-12-25(23,4)21(22)10-13-26(20,27)5/h16-21,23,28,30H,6-15H2,1-5H3/t18-,19+,20-,21+,23+,25-,26-,27-/m1/s1 SMILES (mnx) [CH3:1][CH:17]([CH3:2])[CH2:7][CH2:6][CH2:8][C@@H:18]([CH3:3])[C@H:20]1[CH2:11][CH2:14][C@@:27]2([OH:30])[C:22]3=[CH:16][C:24](=[O:29])[C@@H:23]4[CH2:15][C@@H:19]([OH:28])[CH2:9][CH2:12][C@:25]4([CH3:4])[C@H:21]3[CH2:10][CH2:13][C@:26]12[CH3:5]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 6 in models (compartimentalized) 1