2-deoxyecdysone 22-phosphate

Properties Image MNX_ID MNXM1094940 reference chebi:147386 formula C27H43O8P global charge -2 mol weight 526.607 InChIKey AOKIBCRWTSJHIE-XNSSJAPWSA-L InChI InChI=1S/C27H45O8P/c1-16(23(35-36(32,33)34)9-10-24(2,3)30)18-8-13-27(31)20-15-22(29)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21,23,28,30-31H,6-14H2,1-5H3,(H2,32,33,34)/p-2/t16-,17-,18+,19-,21-,23+,25+,26+,27+/m0/s1 SMILES C[C@@H]([C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](CCC(C)(C)O)OP(=O)([O-])[O-] MNX internals InChI (mnx) InChI=1/C27H45O8P/c1-16(23(35-36(32,33)34)9-10-24(2,3)30)18-8-13-27(31)20-15-22(29)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21,23,28,30-31H,6-14H2,1-5H3,(H2,32,33,34)/t16-,17-,18+,19-,21-,23+,25+,26+,27+/m0/s1 SMILES (mnx) [CH3:1][C@@H:16]([C@H:18]1[CH2:8][CH2:13][C@@:27]2([OH:31])[C:20]3=[CH:15][C:22](=[O:29])[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:23]([CH2:9][CH2:10][C:24]([CH3:2])([CH3:3])[OH:30])[O:35][P:36]([OH:32])([OH:33])=[O:34]

Parent-child relations graph

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