1beta,25-dihydroxy-3-deoxy-3-thiavitamin D3

Properties Image MNX_ID MNXM34071 reference lipidmapsM:LMST03020042 formula C26H42O2S global charge 0 mol weight 418.687 InChIKey PPIYXHMVYOAFHJ-AIJYFSLJSA-N InChI InChI=1S/C26H42O2S/c1-18(8-6-14-25(3,4)28)22-12-13-23-20(9-7-15-26(22,23)5)10-11-21-16-29-17-24(27)19(21)2/h10-11,18,22-24,27-28H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23+,24-,26-/m1/s1 SMILES C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)CSC[C@H]1O MNX internals InChI (mnx) InChI=1/C26H42O2S/c1-18(8-6-14-25(3,4)28)22-12-13-23-20(9-7-15-26(22,23)5)10-11-21-16-29-17-24(27)19(21)2/h10-11,18,22-24,27-28H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23+,24-,26-/m1/s1 SMILES (mnx) [CH3:1][C@H:18]([CH2:8][CH2:6][CH2:14][C:25]([CH3:3])([CH3:4])[OH:28])[C@H:22]1[CH2:12][CH2:13][C@H:23]2/[C:20](=[CH:10]/[CH:11]=[C:21]3/[CH2:16][S:29][CH2:17][C@@H:24]([OH:27])[C:19]3=[CH2:2])[CH2:9][CH2:7][CH2:15][C@:26]12[CH3:5]

Parent-child relations graph

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