3-oxo-6-carboxyhexanoyl-CoA

Properties Image MNX_ID MNXM2941 reference chebi:57350 formula C28H39N7O20P3S global charge -5 mol weight 918.638 InChIKey KJXFOFKTZDJLMQ-UYRKPTJQSA-I InChI InChI=1S/C28H44N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-14,16,21-23,27,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-5/t16-,21-,22-,23+,27-/m1/s1 SMILES CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC(=O)[O-] MNX internals InChI (mnx) InChI=1/C28H44N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-14,16,21-23,27,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/t16-,21-,22-,23+,27-/m1/s1 SMILES (mnx) [CH3:1][C:28]([CH3:2])([CH2:12][O:52][P:58]([OH:49])(=[O:50])[O:55][P:57]([OH:47])(=[O:48])[O:51][CH2:11][C@@H:16]1[C@@H:22]([O:54][P:56]([OH:44])([OH:45])=[O:46])[C@@H:21]([OH:41])[C@H:27]([N:35]2[CH:14]=[N:34][C:20]3=[C:24]([NH2:29])[N:32]=[CH:13][N:33]=[C:25]32)[O:53]1)[C@H:23]([C:26](=[N:31][CH2:7][CH2:6][C:17](=[N:30][CH2:8][CH2:9][S:59][C:19]([CH2:10][C:15]([CH2:4][CH2:3][CH2:5][C:18](=[O:38])[OH:39])=[O:36])=[O:40])[OH:37])[OH:43])[OH:42]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 3 in models (compartimentalized) 2