(20S)-20-cyclopropyl-1alpha,25-dihydroxy-16,17-didehydro-21-norvitamin D3

Properties Image MNX_ID MNXM30586 reference lipidmapsM:LMST03020583 formula C29H44O3 global charge 0 mol weight 440.668 InChIKey NKJZKFRFSNXWSK-MLFNEEQLSA-N InChI InChI=1S/C29H44O3/c1-19-22(17-23(30)18-27(19)31)12-11-21-7-5-16-29(4)25(21)13-14-26(29)24(20-9-10-20)8-6-15-28(2,3)32/h11-12,14,20,23-25,27,30-32H,1,5-10,13,15-18H2,2-4H3/b21-11+,22-12-/t23-,24+,25+,27+,29+/m1/s1 SMILES C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@@H](CCCC(C)(C)O)C4CC4)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O MNX internals InChI (mnx) InChI=1/C29H44O3/c1-19-22(17-23(30)18-27(19)31)12-11-21-7-5-16-29(4)25(21)13-14-26(29)24(20-9-10-20)8-6-15-28(2,3)32/h11-12,14,20,23-25,27,30-32H,1,5-10,13,15-18H2,2-4H3/b21-11+,22-12-/t23-,24+,25+,27+,29+/m1/s1 SMILES (mnx) [CH2:1]=[C:19]1/[C:22](=[CH:12]\[CH:11]=[C:21]2/[CH2:7][CH2:5][CH2:16][C@@:29]3([CH3:4])[C@H:25]2[CH2:13][CH:14]=[C:26]3[C@@H:24]([CH2:8][CH2:6][CH2:15][C:28]([CH3:2])([CH3:3])[OH:32])[CH:20]2[CH2:9][CH2:10]2)[CH2:17][C@@H:23]([OH:30])[CH2:18][C@@H:27]1[OH:31]

Parent-child relations graph

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