Pectenotoxin 7

Properties Image MNX_ID MNXM129099 reference chebi:189780 formula C47H68O16 global charge 0 mol weight 889.045 InChIKey IJSPTHZVVHPQQN-WACQSWMTSA-N InChI InChI=1S/C47H68O16/c1-25-9-10-31-33(21-36(56-31)47(54)38(49)27(3)13-19-55-47)57-40(51)28(4)30-8-7-14-45(58-30)16-11-32(59-45)39(50)43(6)23-29(48)37(62-43)34-24-44(41(52)53)17-18-46(60-34,63-44)35-12-15-42(5,61-35)22-26(2)20-25/h9-10,20,26-28,30-39,49-50,54H,7-8,11-19,21-24H2,1-6H3,(H,52,53)/b10-9+,25-20+/t26-,27+,28+,30-,31+,32-,33+,34+,35+,36-,37-,38+,39-,42+,43+,44+,45?,46?,47+/m0/s1 SMILES CC1=C\[C@H](C)C[C@@]2(C)CC[C@@H](O2)C23CC[C@](C(=O)O)(C[C@@H](O2)[C@H]2O[C@](C)(CC2=O)[C@@H](O)[C@@H]2CCC4(CCC[C@H](O4)[C@@H](C)C(=O)O[C@@H]4C[C@@H]([C@@]5(O)OCC[C@@H](C)[C@H]5O)O[C@@H]4/C=C/1)O2)O3 MNX internals InChI (mnx) InChI=1/C47H68O16/c1-25-9-10-31-33(21-36(56-31)47(54)38(49)27(3)13-19-55-47)57-40(51)28(4)30-8-7-14-45(58-30)16-11-32(59-45)39(50)43(6)23-29(48)37(62-43)34-24-44(41(52)53)17-18-46(60-34,63-44)35-12-15-42(5,61-35)22-26(2)20-25/h9-10,20,26-28,30-39,49-50,54H,7-8,11-19,21-24H2,1-6H3,(H,52,53)/b10-9+,25-20+/t26-,27+,28+,30-,31+,32-,33+,34+,35+,36-,37-,38+,39-,42+,43+,44+,45?,46?,47+/m0/s1 SMILES (mnx) [CH3:1][C:25]1=[CH:20]\[C@H:26]([CH3:2])[CH2:22][C@@:42]2([CH3:5])[CH2:15][CH2:12][C@H:35]([C:46]34[CH2:18][CH2:17][C@:44]([C:41](=[O:52])[OH:53])([CH2:24][C@H:34]([C@@H:37]5[C:29](=[O:48])[CH2:23][C@:43]([CH3:6])([C@@H:39]([OH:50])[C@@H:32]6[CH2:11][CH2:16][C:45]7([CH2:14][CH2:7][CH2:8][C@@H:30]([C@@H:28]([CH3:4])[C:40](=[O:51])[O:57][C@@H:33]8[CH2:21][C@@H:36]([C@:47]9([OH:54])[C@H:38]([OH:49])[C@H:27]([CH3:3])[CH2:13][CH2:19][O:55]9)[O:56][C@@H:31]8/[CH:10]=[CH:9]/1)[O:58]7)[O:59]6)[O:62]5)[O:60]3)[O:63]4)[O:61]2

Parent-child relations graph

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