(S)-carnitinyl-CoA

Properties Image MNX_ID MNXM3411 reference chebi:62047 formula C28H46N8O18P3S global charge -3 mol weight 907.703 InChIKey BBRISSLDTUHWKG-ZORKKWTOSA-K InChI InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-3/t16-,17+,21+,22+,23-,27+/m0/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)C[C@H](O)C[N+](C)(C)C MNX internals InChI (mnx) InChI=1/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/t16-,17+,21+,22+,23-,27+/m0/s1 SMILES (mnx) [CH3:1][C:28]([CH3:2])([CH2:13][O:51][P:57](=[O:48])([O-:49])[O:54][P:56]([OH:46])(=[O:47])[O:50][CH2:12][C@@H:17]1[C@@H:22]([O:53][P:55](=[O:43])([OH:44])[OH:45])[C@@H:21]([OH:40])[C@H:27]([N:35]2[CH:15]=[N:34][C:20]3=[C:24]([NH2:29])[N:32]=[CH:14][N:33]=[C:25]32)[O:52]1)[C@H:23]([C:26](=[N:31][CH2:7][CH2:6][C:18](=[N:30][CH2:8][CH2:9][S:58][C:19]([CH2:10][C@@H:16]([CH2:11][N+:36]([CH3:3])([CH3:4])[CH3:5])[OH:37])=[O:39])[OH:38])[OH:42])[OH:41]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 4 in models (compartimentalized) 3