(22S)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,24-tetradehydro-24a,24b-dihomo-20-epivitamin D3

Properties Image MNX_ID MNXM30659 reference lipidmapsM:LMST03020490 formula C31H48O4 global charge 0 mol weight 484.721 InChIKey BXFICNZRUGMDBE-JLZLKMPJSA-N InChI InChI=1S/C31H48O4/c1-6-31(35,7-2)18-9-8-12-28(33)22(4)26-15-16-27-23(11-10-17-30(26,27)5)13-14-24-19-25(32)20-29(34)21(24)3/h13-14,22,25-29,32-35H,3,6-7,9-11,15-20H2,1-2,4-5H3/b23-13+,24-14-/t22-,25-,26-,27+,28-,29+,30-/m1/s1 SMILES C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)[C@H](O)C#CCCC(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O MNX internals InChI (mnx) InChI=1/C31H48O4/c1-6-31(35,7-2)18-9-8-12-28(33)22(4)26-15-16-27-23(11-10-17-30(26,27)5)13-14-24-19-25(32)20-29(34)21(24)3/h13-14,22,25-29,32-35H,3,6-7,9-11,15-20H2,1-2,4-5H3/b23-13+,24-14-/t22-,25-,26-,27+,28-,29+,30-/m1/s1 SMILES (mnx) [CH3:1][CH2:6][C:31]([CH2:7][CH3:2])([CH2:18][CH2:9][C:8]#[C:12][C@H:28]([C@H:22]([CH3:4])[C@H:26]1[CH2:15][CH2:16][C@H:27]2/[C:23](=[CH:13]/[CH:14]=[C:24]3/[CH2:19][C@@H:25]([OH:32])[CH2:20][C@H:29]([OH:34])[C:21]3=[CH2:3])[CH2:11][CH2:10][CH2:17][C@:30]12[CH3:5])[OH:33])[OH:35]

Parent-child relations graph

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