(1-hydroxycyclohexan-1-yl)acetyl-CoA

Properties Image MNX_ID MNXM4153 reference chebi:57311 formula C29H44N7O18P3S global charge -4 mol weight 903.691 InChIKey PWNCFVRYBIYOCK-SVHODSNWSA-J InChI InChI=1S/C29H48N7O18P3S/c1-28(2,23(40)26(41)32-9-6-18(37)31-10-11-58-19(38)12-29(42)7-4-3-5-8-29)14-51-57(48,49)54-56(46,47)50-13-17-22(53-55(43,44)45)21(39)27(52-17)36-16-35-20-24(30)33-15-34-25(20)36/h15-17,21-23,27,39-40,42H,3-14H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,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)CC1(O)CCCCC1 MNX internals InChI (mnx) InChI=1/C29H48N7O18P3S/c1-28(2,23(40)26(41)32-9-6-18(37)31-10-11-58-19(38)12-29(42)7-4-3-5-8-29)14-51-57(48,49)54-56(46,47)50-13-17-22(53-55(43,44)45)21(39)27(52-17)36-16-35-20-24(30)33-15-34-25(20)36/h15-17,21-23,27,39-40,42H,3-14H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,21-,22-,23+,27-/m1/s1 SMILES (mnx) [CH3:1][C:28]([CH3:2])([CH2:14][O:51][P:57]([OH:48])(=[O:49])[O:54][P:56]([OH:46])(=[O:47])[O:50][CH2:13][C@@H:17]1[C@@H:22]([O:53][P:55]([OH:43])([OH:44])=[O:45])[C@@H:21]([OH:39])[C@H:27]([N:36]2[CH:16]=[N:35][C:20]3=[C:24]([NH2:30])[N:33]=[CH:15][N:34]=[C:25]32)[O:52]1)[C@H:23]([C:26](=[N:32][CH2:9][CH2:6][C:18](=[N:31][CH2:10][CH2:11][S:58][C:19]([CH2:12][C:29]1([OH:42])[CH2:7][CH2:4][CH2:3][CH2:5][CH2:8]1)=[O:38])[OH:37])[OH:41])[OH:40]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 0