2-deoxyecdysone

Properties Image MNX_ID MNXM739339 reference chebi:19566 formula C27H44O5 global charge 0 mol weight 448.644 InChIKey CRAPXAGGASWTPU-VQOIUDCISA-N InChI InChI=1S/C27H44O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21-22,28-29,31-32H,6-14H2,1-5H3/t16-,17-,18+,19-,21-,22+,25+,26+,27+/m0/s1 SMILES C[C@H]([C@H](O)CCC(C)(C)O)[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/C27H44O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21-22,28-29,31-32H,6-14H2,1-5H3/t16-,17-,18+,19-,21-,22+,25+,26+,27+/m0/s1 SMILES (mnx) [CH3:1][C@@H:16]([C@H:18]1[CH2:8][CH2:13][C@@:27]2([OH:32])[C:20]3=[CH:15][C:23](=[O:30])[C@@H:21]4[CH2:14][C@@H:17]([OH:28])[CH2:6][CH2:11][C@:25]4([CH3:4])[C@H:19]3[CH2:7][CH2:12][C@:26]12[CH3:5])[C@@H:22]([CH2:9][CH2:10][C:24]([CH3:2])([CH3:3])[OH:31])[OH:29]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 7 in models (compartimentalized) 3