(22S)-1alpha,22,25-trihydroxy-23,24-tetradehydro-24a-homo-20-epivitamin D3

Properties Image MNX_ID MNXM30653 reference lipidmapsM:LMST03020315 formula C28H42O4 global charge 0 mol weight 442.64 InChIKey UKQNCFNXBITWKF-JUOPNIRESA-N InChI InChI=1S/C28H42O4/c1-18-21(16-22(29)17-26(18)31)11-10-20-8-6-15-28(5)23(12-13-24(20)28)19(2)25(30)9-7-14-27(3,4)32/h10-11,19,22-26,29-32H,1,6,8,12-17H2,2-5H3/b20-10+,21-11-/t19-,22-,23-,24+,25-,26+,28-/m1/s1 SMILES C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)[C@H](O)C#CCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O MNX internals InChI (mnx) InChI=1/C28H42O4/c1-18-21(16-22(29)17-26(18)31)11-10-20-8-6-15-28(5)23(12-13-24(20)28)19(2)25(30)9-7-14-27(3,4)32/h10-11,19,22-26,29-32H,1,6,8,12-17H2,2-5H3/b20-10+,21-11-/t19-,22-,23-,24+,25-,26+,28-/m1/s1 SMILES (mnx) [CH2:1]=[C:18]1/[C:21](=[CH:11]\[CH:10]=[C:20]2/[CH2:8][CH2:6][CH2:15][C@:28]3([CH3:5])[C@@H:23]([C@@H:19]([CH3:2])[C@@H:25]([C:9]#[C:7][CH2:14][C:27]([CH3:3])([CH3:4])[OH:32])[OH:30])[CH2:12][CH2:13][C@@H:24]23)[CH2:16][C@@H:22]([OH:29])[CH2:17][C@@H:26]1[OH:31]

Parent-child relations graph

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