(23S)-1alpha,23-dihydroxy-25,26-didehydrovitamin D3

Properties Image MNX_ID MNXM30692 reference lipidmapsM:LMST03020167 formula C27H42O3 global charge 0 mol weight 414.63 InChIKey ACJNSKMSASXJHM-FHDFVMASSA-N InChI InChI=1S/C27H42O3/c1-17(2)13-22(28)14-18(3)24-10-11-25-20(7-6-12-27(24,25)5)8-9-21-15-23(29)16-26(30)19(21)4/h8-9,18,22-26,28-30H,1,4,6-7,10-16H2,2-3,5H3/b20-8+,21-9-/t18-,22-,23-,24-,25+,26+,27-/m1/s1 SMILES C=C(C)C[C@@H](O)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@H](O)C3=C)CCC[C@]12C MNX internals InChI (mnx) InChI=1/C27H42O3/c1-17(2)13-22(28)14-18(3)24-10-11-25-20(7-6-12-27(24,25)5)8-9-21-15-23(29)16-26(30)19(21)4/h8-9,18,22-26,28-30H,1,4,6-7,10-16H2,2-3,5H3/b20-8+,21-9-/t18-,22-,23-,24-,25+,26+,27-/m1/s1 SMILES (mnx) [CH2:1]=[C:17]([CH3:2])[CH2:13][C@H:22]([CH2:14][C@@H:18]([CH3:3])[C@H:24]1[CH2:10][CH2:11][C@H:25]2/[C:20](=[CH:8]/[CH:9]=[C:21]3/[CH2:15][C@@H:23]([OH:29])[CH2:16][C@H:26]([OH:30])[C:19]3=[CH2:4])[CH2:7][CH2:6][CH2:12][C@:27]12[CH3:5])[OH:28]

Parent-child relations graph

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