18:3 Campesterol ester

Properties Image MNX_ID MNXM120135 reference lipidmapsM:LMST01020072 formula C46H76O2 global charge 0 mol weight 661.112 InChIKey SOZHSICUHFFXDQ-JZMCTZLJSA-N InChI InChI=1S/C46H76O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h9-10,12-13,15-16,26,35-37,39-43H,8,11,14,17-25,27-34H2,1-7H3/b10-9-,13-12-,16-15-/t36-,37-,39+,40+,41-,42+,43+,45+,46-/m1/s1 SMILES CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]4(C)CC[C@@H]32)C1 MNX internals InChI (mnx) InChI=1/C46H76O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h9-10,12-13,15-16,26,35-37,39-43H,8,11,14,17-25,27-34H2,1-7H3/b10-9-,13-12-,16-15-/t36-,37-,39+,40+,41-,42+,43+,45+,46-/m1/s1 SMILES (mnx) [CH3:1][CH2:8]/[CH:9]=[CH:10]\[CH2:11]/[CH:12]=[CH:13]\[CH2:14]/[CH:15]=[CH:16]\[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][C:44](=[O:47])[O:48][C@H:39]1[CH2:30][CH2:32][C@@:45]2([CH3:6])[C:38](=[CH:26][CH2:27][C@H:40]3[C@@H:42]4[CH2:29][CH2:28][C@H:41]([C@H:37]([CH3:5])[CH2:25][CH2:24][C@@H:36]([CH3:4])[CH:35]([CH3:2])[CH3:3])[C@@:46]4([CH3:7])[CH2:33][CH2:31][C@@H:43]32)[CH2:34]1

Parent-child relations graph

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