25-hydroxy-1-oxo-3-epiprevitamin D3

Properties Image MNX_ID MNXM35693 reference lipidmapsM:LMST03020165 formula C27H42O3 global charge 0 mol weight 414.63 InChIKey FKHXIOLWTIFLGY-CFOFIPSRSA-N InChI InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h9-11,18,22-24,28,30H,6-8,12-17H2,1-5H3/b11-10-/t18-,22+,23-,24+,27-/m1/s1 SMILES CC1=C(/C=C\C2=CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H](O)CC1=O MNX internals InChI (mnx) InChI=1/C27H42O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h9-11,18,22-24,28,30H,6-8,12-17H2,1-5H3/b11-10-/t18-,22+,23-,24+,27-/m1/s1 SMILES (mnx) [CH3:1][C@H:18]([CH2:8][CH2:6][CH2:14][C:26]([CH3:3])([CH3:4])[OH:30])[C@H:23]1[CH2:12][CH2:13][C@H:24]2[C:20](/[CH:10]=[CH:11]\[C:21]3=[C:19]([CH3:2])[C:25](=[O:29])[CH2:17][C@@H:22]([OH:28])[CH2:16]3)=[CH:9][CH2:7][CH2:15][C@:27]12[CH3:5]

Parent-child relations graph

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