(22R)-1alpha,22,25-trihydroxy-20-epivitamin D3

Properties Image MNX_ID MNXM30634 reference lipidmapsM:LMST03020291 formula C27H44O4 global charge 0 mol weight 432.645 InChIKey MIKXPDZBDRLVDI-WREGPAIFSA-N InChI InChI=1S/C27H44O4/c1-17-20(15-21(28)16-25(17)30)9-8-19-7-6-13-27(5)22(10-11-23(19)27)18(2)24(29)12-14-26(3,4)31/h8-9,18,21-25,28-31H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21-,22-,23+,24-,25+,27-/m1/s1 SMILES C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)[C@H](O)CCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O MNX internals InChI (mnx) InChI=1/C27H44O4/c1-17-20(15-21(28)16-25(17)30)9-8-19-7-6-13-27(5)22(10-11-23(19)27)18(2)24(29)12-14-26(3,4)31/h8-9,18,21-25,28-31H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21-,22-,23+,24-,25+,27-/m1/s1 SMILES (mnx) [CH2:1]=[C:17]1/[C:20](=[CH:9]\[CH:8]=[C:19]2/[CH2:7][CH2:6][CH2:13][C@:27]3([CH3:5])[C@@H:22]([C@@H:18]([CH3:2])[C@@H:24]([CH2:12][CH2:14][C:26]([CH3:3])([CH3:4])[OH:31])[OH:29])[CH2:10][CH2:11][C@@H:23]23)[CH2:15][C@@H:21]([OH:28])[CH2:16][C@@H:25]1[OH:30]

Parent-child relations graph

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