3-sulfinopropanoyl-CoA

Properties Image MNX_ID MNXM146109 reference chebi:78349 formula C24H35N7O19P3S2 global charge -5 mol weight 882.63 InChIKey NQBUSKKVOLGOGY-IEXPHMLFSA-I InChI InChI=1S/C24H40N7O19P3S2/c1-24(2,19(35)22(36)27-5-3-14(32)26-6-7-54-15(33)4-8-55(44)45)10-47-53(42,43)50-52(40,41)46-9-13-18(49-51(37,38)39)17(34)23(48-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,3-10H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H,44,45)(H2,25,28,29)(H2,37,38,39)/p-5/t13-,17-,18-,19+,23-/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)CCS(=O)[O-] MNX internals InChI (mnx) InChI=1/C24H40N7O19P3S2/c1-24(2,19(35)22(36)27-5-3-14(32)26-6-7-54-15(33)4-8-55(44)45)10-47-53(42,43)50-52(40,41)46-9-13-18(49-51(37,38)39)17(34)23(48-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,3-10H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H,44,45)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1 SMILES (mnx) [CH3:1][C:24]([CH3:2])([CH2:10][O:47][P:53]([OH:42])(=[O:43])[O:50][P:52]([OH:40])(=[O:41])[O:46][CH2:9][C@@H:13]1[C@@H:18]([O:49][P:51]([OH:37])([OH:38])=[O:39])[C@@H:17]([OH:34])[C@H:23]([N:31]2[CH:12]=[N:30][C:16]3=[C:20]([NH2:25])[N:28]=[CH:11][N:29]=[C:21]32)[O:48]1)[C@H:19]([C:22](=[N:27][CH2:5][CH2:3][C:14](=[N:26][CH2:6][CH2:7][S:54][C:15]([CH2:4][CH2:8][S:55]([OH:44])=[O:45])=[O:33])[OH:32])[OH:36])[OH:35]

Parent-child relations graph

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