CoA-glutathione

Properties Image MNX_ID MNXM2222 reference chebi:60023 formula C31H46N10O22P3S2 global charge -5 mol weight 1067.813 InChIKey JYKWMJBUIXNJOG-QEWSFFBISA-I InChI InChI=1S/C31H51N10O22P3S2/c1-31(2,24(47)28(49)35-6-5-18(42)34-7-8-67-68-11-16(27(48)36-9-20(44)45)40-19(43)4-3-15(32)30(50)51)12-60-66(57,58)63-65(55,56)59-10-17-23(62-64(52,53)54)22(46)29(61-17)41-14-39-21-25(33)37-13-38-26(21)41/h13-17,22-24,29,46-47H,3-12,32H2,1-2H3,(H,34,42)(H,35,49)(H,36,48)(H,40,43)(H,44,45)(H,50,51)(H,55,56)(H,57,58)(H2,33,37,38)(H2,52,53,54)/p-5/t15-,16-,17+,22+,23+,24-,29+/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)NCCSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] MNX internals InChI (mnx) InChI=1/C31H51N10O22P3S2/c1-31(2,24(47)28(49)35-6-5-18(42)34-7-8-67-68-11-16(27(48)36-9-20(44)45)40-19(43)4-3-15(32)30(50)51)12-60-66(57,58)63-65(55,56)59-10-17-23(62-64(52,53)54)22(46)29(61-17)41-14-39-21-25(33)37-13-38-26(21)41/h13-17,22-24,29,46-47H,3-12,32H2,1-2H3,(H,34,42)(H,35,49)(H,36,48)(H,40,43)(H,44,45)(H,50,51)(H,55,56)(H,57,58)(H2,33,37,38)(H2,52,53,54)/t15-,16-,17+,22+,23+,24-,29+/m0/s1 SMILES (mnx) [CH3:1][C:31]([CH3:2])([CH2:12][O:60][P:66]([OH:57])(=[O:58])[O:63][P:65]([OH:55])(=[O:56])[O:59][CH2:10][C@@H:17]1[C@@H:23]([O:62][P:64]([OH:52])([OH:53])=[O:54])[C@@H:22]([OH:46])[C@H:29]([N:41]2[CH:14]=[N:39][C:21]3=[C:25]([NH2:33])[N:37]=[CH:13][N:38]=[C:26]32)[O:61]1)[C@H:24]([C:28](=[N:35][CH2:6][CH2:5][C:18](=[N:34][CH2:7][CH2:8][S:67][S:68][CH2:11][C@@H:16]([C:27](=[N:36][CH2:9][C:20](=[O:44])[OH:45])[OH:48])[N:40]=[C:19]([CH2:4][CH2:3][C@@H:15]([C:30](=[O:50])[OH:51])[NH2:32])[OH:43])[OH:42])[OH:49])[OH:47]

Parent-child relations graph

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