1alpha-hydroxy-22-(3-methylphenyl)-23,24,25,26,27-pentanorvitamin D3 / 1alpha-hydroxy-22-(3-methylphenyl)-23,24,25,26,27-pentanorcholecalciferol

Properties Image MNX_ID MNXM34034 reference chebi:168604 formula C29H40O2 global charge 0 mol weight 420.637 InChIKey BEYXEXVZPQAKRU-VKCKWODRSA-N InChI InChI=1S/C29H40O2/c1-19-7-5-8-22(15-19)16-20(2)26-12-13-27-23(9-6-14-29(26,27)4)10-11-24-17-25(30)18-28(31)21(24)3/h5,7-8,10-11,15,20,25-28,30-31H,3,6,9,12-14,16-18H2,1-2,4H3/b23-10+,24-11-/t20-,25-,26-,27+,28+,29-/m1/s1 SMILES C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC4=CC(C)=CC=C4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O MNX internals InChI (mnx) InChI=1/C29H40O2/c1-19-7-5-8-22(15-19)16-20(2)26-12-13-27-23(9-6-14-29(26,27)4)10-11-24-17-25(30)18-28(31)21(24)3/h5,7-8,10-11,15,20,25-28,30-31H,3,6,9,12-14,16-18H2,1-2,4H3/b23-10+,24-11-/t20-,25-,26-,27+,28+,29-/m1/s1 SMILES (mnx) [CH3:1][C:19]1=[CH:15][C:22]([CH2:16][C@@H:20]([CH3:2])[C@H:26]2[CH2:12][CH2:13][C@H:27]3/[C:23](=[CH:10]/[CH:11]=[C:24]4/[CH2:17][C@@H:25]([OH:30])[CH2:18][C@H:28]([OH:31])[C:21]4=[CH2:3])[CH2:9][CH2:6][CH2:14][C@:29]23[CH3:4])=[CH:8][CH:5]=[CH:7]1

Parent-child relations graph

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