18-(3-Hydroxy-3-methylbutyl)-20-methyl-9,10-secopregna-5,7,10(19),20-tetraene-1,3-diol

Properties Image MNX_ID MNXM33742 reference lipidmapsM:LMST03020625 formula C27H42O3 global charge 0 mol weight 414.63 InChIKey KWFWTQWAIRCRNT-FYZGZGSBSA-N InChI InChI=1S/C27H42O3/c1-18(2)23-11-12-24-20(9-10-21-16-22(28)17-25(29)19(21)3)8-6-14-27(23,24)15-7-13-26(4,5)30/h9-10,22-25,28-30H,1,3,6-8,11-17H2,2,4-5H3/b20-9+,21-10-/t22-,23-,24+,25+,27+/m1/s1 SMILES C=C(C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@H](O)C3=C)CCC[C@]12CCCC(C)(C)O MNX internals InChI (mnx) InChI=1/C27H42O3/c1-18(2)23-11-12-24-20(9-10-21-16-22(28)17-25(29)19(21)3)8-6-14-27(23,24)15-7-13-26(4,5)30/h9-10,22-25,28-30H,1,3,6-8,11-17H2,2,4-5H3/b20-9+,21-10-/t22-,23-,24+,25+,27+/m1/s1 SMILES (mnx) [CH2:1]=[C:18]([CH3:2])[C@H:23]1[CH2:11][CH2:12][C@H:24]2/[C:20](=[CH:9]/[CH:10]=[C:21]3/[CH2:16][C@@H:22]([OH:28])[CH2:17][C@H:25]([OH:29])[C:19]3=[CH2:3])[CH2:8][CH2:6][CH2:14][C@:27]12[CH2:15][CH2:7][CH2:13][C:26]([CH3:4])([CH3:5])[OH:30]

Parent-child relations graph

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