2,6-dimethylheptanoyl-CoA

Properties Image MNX_ID MNXM1104111 reference chebi:84847 formula C30H48N7O17P3S global charge -4 mol weight 903.735 InChIKey GPXWBKWDXPBLKS-LNSOOWQSSA-J InChI InChI=1S/C30H52N7O17P3S/c1-17(2)7-6-8-18(3)29(42)58-12-11-32-20(38)9-10-33-27(41)24(40)30(4,5)14-51-57(48,49)54-56(46,47)50-13-19-23(53-55(43,44)45)22(39)28(52-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,39-40H,6-14H2,1-5H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t18?,19-,22-,23-,24+,28-/m1/s1 SMILES CC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-] MNX internals InChI (mnx) InChI=1/C30H52N7O17P3S/c1-17(2)7-6-8-18(3)29(42)58-12-11-32-20(38)9-10-33-27(41)24(40)30(4,5)14-51-57(48,49)54-56(46,47)50-13-19-23(53-55(43,44)45)22(39)28(52-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,39-40H,6-14H2,1-5H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t18?,19-,22-,23-,24+,28-/m1/s1 SMILES (mnx) [CH3:1][CH:17]([CH3:2])[CH2:7][CH2:6][CH2:8][CH:18]([CH3:3])[C:29](=[O:42])[S:58][CH2:12][CH2:11][N:32]=[C:20]([CH2:9][CH2:10][N:33]=[C:27]([C@@H:24]([C:30]([CH3:4])([CH3:5])[CH2:14][O:51][P:57]([OH:48])(=[O:49])[O:54][P:56]([OH:46])(=[O:47])[O:50][CH2:13][C@@H:19]1[C@@H:23]([O:53][P:55]([OH:43])([OH:44])=[O:45])[C@@H:22]([OH:39])[C@H:28]([N:37]2[CH:16]=[N:36][C:21]3=[C:25]([NH2:31])[N:34]=[CH:15][N:35]=[C:26]32)[O:52]1)[OH:40])[OH:41])[OH:38]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 5 in models (compartimentalized) 6