2,5-dihydroxybenzoyl-CoA

Properties Image MNX_ID MNXM11667 reference chebi:88147 formula C28H36N7O19P3S global charge -4 mol weight 899.615 InChIKey JWFTZSFRBMKSNJ-TYHXJLICSA-J InChI InChI=1S/C28H40N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)15-9-14(36)3-4-16(15)37)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,9,12-13,17,20-22,26,36-37,39-40H,5-8,10-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-4/t17-,20-,21-,22+,26-/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)C1=C(O)C=CC(O)=C1 MNX internals InChI (mnx) InChI=1/C28H40N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)15-9-14(36)3-4-16(15)37)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,9,12-13,17,20-22,26,36-37,39-40H,5-8,10-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t17-,20-,21-,22+,26-/m1/s1 SMILES (mnx) [CH3:1][C:28]([CH3:2])([CH2:11][O:51][P:57]([OH:48])(=[O:49])[O:54][P:56]([OH:46])(=[O:47])[O:50][CH2:10][C@@H:17]1[C@@H:21]([O:53][P:55]([OH:43])([OH:44])=[O:45])[C@@H:20]([OH:39])[C@H:26]([N:35]2[CH:13]=[N:34][C:19]3=[C:23]([NH2:29])[N:32]=[CH:12][N:33]=[C:24]32)[O:52]1)[C@H:22]([C:25](=[N:31][CH2:6][CH2:5][C:18](=[N:30][CH2:7][CH2:8][S:58][C:27]([C:15]1=[C:16]([OH:37])[CH:4]=[CH:3][C:14]([OH:36])=[CH:9]1)=[O:42])[OH:38])[OH:41])[OH:40]

Parent-child relations graph

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