ergosteryl oleate

Properties Image MNX_ID MNXM52466 reference chebi:52377 formula C46H76O2 global charge 0 mol weight 661.112 InChIKey VVZNLLXLOKRQPH-NZIRWOIASA-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/h15-16,24-27,35-37,39,41-43H,8-14,17-23,28-34H2,1-7H3/b16-15-,25-24+/t36-,37+,39-,41+,42-,43-,45-,46+/m0/s1 SMILES CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3[C@@H]4CC[C@H]([C@H](C)/C=C/[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/h15-16,24-27,35-37,39,41-43H,8-14,17-23,28-34H2,1-7H3/b16-15-,25-24+/t36-,37+,39-,41+,42-,43-,45-,46+/m0/s1 SMILES (mnx) [CH3:1][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][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][CH:27]=[C:40]3[C@@H:42]4[CH2:29][CH2:28][C@H:41]([C@H:37]([CH3:5])/[CH:25]=[CH: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) 2 in models (compartimentalized) 0