16-Glutaryloxy-1alpha,25-dihydroxyvitamin D3

Properties Image MNX_ID MNXM33520 reference chebi:168147 formula C32H50O7 global charge 0 mol weight 546.745 InChIKey BSFJAECYHQSOSY-AMZOUDOWSA-N InChI InChI=1S/C32H50O7/c1-20(9-7-15-31(3,4)38)30-27(39-29(37)12-6-11-28(35)36)19-25-22(10-8-16-32(25,30)5)13-14-23-17-24(33)18-26(34)21(23)2/h13-14,20,24-27,30,33-34,38H,2,6-12,15-19H2,1,3-5H3,(H,35,36)/b22-13+,23-14-/t20-,24-,25+,26+,27-,30+,32+/m1/s1 SMILES C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)[C@H](OC(=O)CCCC(=O)O)C[C@@H]23)C[C@@H](O)C[C@@H]1O MNX internals InChI (mnx) InChI=1/C32H50O7/c1-20(9-7-15-31(3,4)38)30-27(39-29(37)12-6-11-28(35)36)19-25-22(10-8-16-32(25,30)5)13-14-23-17-24(33)18-26(34)21(23)2/h13-14,20,24-27,30,33-34,38H,2,6-12,15-19H2,1,3-5H3,(H,35,36)/b22-13+,23-14-/t20-,24-,25+,26+,27-,30+,32+/m1/s1 SMILES (mnx) [CH3:1][C@H:20]([CH2:9][CH2:7][CH2:15][C:31]([CH3:3])([CH3:4])[OH:38])[C@H:30]1[C@H:27]([O:39][C:29]([CH2:12][CH2:6][CH2:11][C:28](=[O:35])[OH:36])=[O:37])[CH2:19][C@H:25]2/[C:22](=[CH:13]/[CH:14]=[C:23]3/[CH2:17][C@@H:24]([OH:33])[CH2:18][C@H:26]([OH:34])[C:21]3=[CH2:2])[CH2:10][CH2:8][CH2:16][C@@:32]21[CH3:5]

Parent-child relations graph

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