(22E)-1alpha,25-dihydroxy-26-methyl-22,23-didehydrovitamin D3

Properties Image MNX_ID MNXM30616 reference lipidmapsM:LMST03020320 formula C28H44O3 global charge 0 mol weight 428.657 InChIKey RQYBOLUOBVMUJB-YURBVYATSA-N InChI InChI=1S/C28H44O3/c1-6-27(4,31)15-7-9-19(2)24-13-14-25-21(10-8-16-28(24,25)5)11-12-22-17-23(29)18-26(30)20(22)3/h7,9,11-12,19,23-26,29-31H,3,6,8,10,13-18H2,1-2,4-5H3/b9-7+,21-11+,22-12-/t19-,23-,24-,25+,26+,27?,28-/m1/s1 SMILES C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/CC(C)(O)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O MNX internals InChI (mnx) InChI=1/C28H44O3/c1-6-27(4,31)15-7-9-19(2)24-13-14-25-21(10-8-16-28(24,25)5)11-12-22-17-23(29)18-26(30)20(22)3/h7,9,11-12,19,23-26,29-31H,3,6,8,10,13-18H2,1-2,4-5H3/b9-7+,21-11+,22-12-/t19-,23-,24-,25+,26+,27?,28-/m1/s1 SMILES (mnx) [CH3:1][CH2:6][C:27]([CH3:4])([CH2:15]/[CH:7]=[CH:9]/[C@@H:19]([CH3:2])[C@H:24]1[CH2:13][CH2:14][C@H:25]2/[C:21](=[CH:11]/[CH:12]=[C:22]3/[CH2:17][C@@H:23]([OH:29])[CH2:18][C@H:26]([OH:30])[C:20]3=[CH2:3])[CH2:10][CH2:8][CH2:16][C@:28]12[CH3:5])[OH:31]

Parent-child relations graph

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