(22E)-(25S)-25-hydroxy-26-methyl-22,23-didehydrovitamin D3

Properties Image MNX_ID MNXM30610 reference lipidmapsM:LMST03020318 formula C28H44O2 global charge 0 mol weight 412.658 InChIKey SDNPMPPOEBUGME-FRNRMDAOSA-N InChI InChI=1S/C28H44O2/c1-6-27(4,30)17-7-9-21(3)25-15-16-26-22(10-8-18-28(25,26)5)12-13-23-19-24(29)14-11-20(23)2/h7,9,12-13,21,24-26,29-30H,2,6,8,10-11,14-19H2,1,3-5H3/b9-7+,22-12+,23-13-/t21-,24+,25-,26+,27+,28-/m1/s1 SMILES C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/C[C@@](C)(O)CC)CC[C@@H]12 MNX internals InChI (mnx) InChI=1/C28H44O2/c1-6-27(4,30)17-7-9-21(3)25-15-16-26-22(10-8-18-28(25,26)5)12-13-23-19-24(29)14-11-20(23)2/h7,9,12-13,21,24-26,29-30H,2,6,8,10-11,14-19H2,1,3-5H3/b9-7+,22-12+,23-13-/t21-,24+,25-,26+,27+,28-/m1/s1 SMILES (mnx) [CH3:1][CH2:6][C@@:27]([CH3:4])([CH2:17]/[CH:7]=[CH:9]/[C@@H:21]([CH3:3])[C@H:25]1[CH2:15][CH2:16][C@H:26]2/[C:22](=[CH:12]/[CH:13]=[C:23]3/[CH2:19][C@@H:24]([OH:29])[CH2:14][CH2:11][C:20]3=[CH2:2])[CH2:10][CH2:8][CH2:18][C@:28]12[CH3:5])[OH:30]

Parent-child relations graph

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