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

Properties Image MNX_ID MNXM30652 reference lipidmapsM:LMST03020400 formula C29H44O4 global charge 0 mol weight 456.667 InChIKey ULVPOFJOULFKJV-CPVFFCQCSA-N InChI InChI=1S/C29H44O4/c1-19-22(17-23(30)18-27(19)32)12-11-21-9-8-16-29(5)24(13-14-25(21)29)20(2)26(31)10-6-7-15-28(3,4)33/h11-12,20,23-27,30-33H,1,7-9,13-18H2,2-5H3/b21-11+,22-12-/t20-,23-,24-,25+,26-,27+,29-/m1/s1 SMILES C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)[C@H](O)C#CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O MNX internals InChI (mnx) InChI=1/C29H44O4/c1-19-22(17-23(30)18-27(19)32)12-11-21-9-8-16-29(5)24(13-14-25(21)29)20(2)26(31)10-6-7-15-28(3,4)33/h11-12,20,23-27,30-33H,1,7-9,13-18H2,2-5H3/b21-11+,22-12-/t20-,23-,24-,25+,26-,27+,29-/m1/s1 SMILES (mnx) [CH2:1]=[C:19]1/[C:22](=[CH:12]\[CH:11]=[C:21]2/[CH2:9][CH2:8][CH2:16][C@:29]3([CH3:5])[C@@H:24]([C@@H:20]([CH3:2])[C@@H:26]([C:10]#[C:6][CH2:7][CH2:15][C:28]([CH3:3])([CH3:4])[OH:33])[OH:31])[CH2:13][CH2:14][C@@H:25]23)[CH2:17][C@@H:23]([OH:30])[CH2:18][C@@H:27]1[OH:32]

Parent-child relations graph

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