25-hydroxyvitamin D3-26,23-lactone

Properties Image MNX_ID MNXM729365 reference biggM:CE2204 formula C27H40O4 global charge 0 mol weight 428.613 InChIKey IJNDMZIDDKVXHR-XQWMODLLSA-N InChI InChI=1S/C27H40O4/c1-17-7-10-21(28)15-20(17)9-8-19-6-5-13-26(3)23(11-12-24(19)26)18(2)14-22-16-27(4,30)25(29)31-22/h8-9,18,21-24,28,30H,1,5-7,10-16H2,2-4H3/t18-,21-,22-,23-,24+,26-,27-/m1/s1 SMILES C=C1CC[C@@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]([C@H](C)C[C@@H]3C[C@@](C)(O)C(=O)O3)CC[C@@H]12 MNX internals InChI (mnx) InChI=1/C27H40O4/c1-17-7-10-21(28)15-20(17)9-8-19-6-5-13-26(3)23(11-12-24(19)26)18(2)14-22-16-27(4,30)25(29)31-22/h8-9,18,21-24,28,30H,1,5-7,10-16H2,2-4H3/b19-8?,20-9?/t18-,21-,22-,23-,24+,26-,27-/m1/s1 SMILES (mnx) [CH2:1]=[C:17]1[CH2:7][CH2:10][C@@H:21]([OH:28])[CH2:15][C:20]1=[CH:9][CH:8]=[C:19]1[CH2:6][CH2:5][CH2:13][C@:26]2([CH3:3])[C@@H:23]([C@H:18]([CH3:2])[CH2:14][C@@H:22]3[CH2:16][C@@:27]([CH3:4])([OH:30])[C:25](=[O:29])[O:31]3)[CH2:11][CH2:12][C@@H:24]12

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 2