(23S,25S)-1alpha,25-dihydroxyvitamin D3 26,23-lactone

Properties Image MNX_ID MNXM30708 reference lipidmapsM:LMST03020125 formula C27H40O5 global charge 0 mol weight 444.612 InChIKey WMYIVSWWSRCZFA-YMJVTAROSA-N InChI InChI=1S/C27H40O5/c1-16(12-21-15-27(4,31)25(30)32-21)22-9-10-23-18(6-5-11-26(22,23)3)7-8-19-13-20(28)14-24(29)17(19)2/h7-8,16,20-24,28-29,31H,2,5-6,9-15H2,1,3-4H3/b18-7+,19-8-/t16-,20-,21+,22-,23+,24+,26-,27+/m1/s1 SMILES C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@](C)(O)C(=O)O4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O MNX internals InChI (mnx) InChI=1/C27H40O5/c1-16(12-21-15-27(4,31)25(30)32-21)22-9-10-23-18(6-5-11-26(22,23)3)7-8-19-13-20(28)14-24(29)17(19)2/h7-8,16,20-24,28-29,31H,2,5-6,9-15H2,1,3-4H3/b18-7+,19-8-/t16-,20-,21+,22-,23+,24+,26-,27+/m1/s1 SMILES (mnx) [CH3:1][C@H:16]([CH2:12][C@H:21]1[CH2:15][C@:27]([CH3:4])([OH:31])[C:25](=[O:30])[O:32]1)[C@H:22]1[CH2:9][CH2:10][C@H:23]2/[C:18](=[CH:7]/[CH:8]=[C:19]3/[CH2:13][C@@H:20]([OH:28])[CH2:14][C@H:24]([OH:29])[C:17]3=[CH2:2])[CH2:6][CH2:5][CH2:11][C@:26]12[CH3:3]

Parent-child relations graph

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