12-oxo-c-LTB3

Properties Image MNX_ID MNXM729333 reference biggM:CE5531 formula C30H45N3O10S global charge -2 mol weight 639.768 InChIKey ZFHPYBQKHVEFHO-LECUDPRGSA-L InChI InChI=1S/C30H47N3O10S/c1-2-3-4-5-6-8-12-21(34)13-9-7-10-15-25(24(35)14-11-16-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-17-22(31)30(42)43/h6-10,15,22-25,35H,2-5,11-14,16-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-2/b8-6-,9-7+,15-10+/t22-,23-,24-,25+/m1/s1 SMILES CCCCC/C=C\CC(=O)C/C=C/C=C/[C@H](SC[C@@H]([NH+]=C([O-])CC[C@@H]([NH3+])C(=O)[O-])C([O-])=[NH+]CC(=O)[O-])[C@H](O)CCCC(=O)[O-] MNX internals InChI (mnx) InChI=1/C30H47N3O10S/c1-2-3-4-5-6-8-12-21(34)13-9-7-10-15-25(24(35)14-11-16-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-17-22(31)30(42)43/h6-10,15,22-25,35H,2-5,11-14,16-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b8-6-,9-7+,15-10+/t22-,23-,24-,25+/m1/s1 SMILES (mnx) [CH3:1][CH2:2][CH2:3][CH2:4][CH2:5]/[CH:6]=[CH:8]\[CH2:12][C:21]([CH2:13]/[CH:9]=[CH:7]/[CH:10]=[CH:15]/[C@@H:25]([C@@H:24]([CH2:14][CH2:11][CH2:16][C:27](=[O:37])[OH:38])[OH:35])[S:44][CH2:20][C@H:23]([C:29](=[N:32][CH2:19][C:28](=[O:39])[OH:40])[OH:41])[N:33]=[C:26]([CH2:18][CH2:17][C@H:22]([C:30](=[O:42])[OH:43])[NH2:31])[OH:36])=[O:34]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 2 in models (compartimentalized) 7