3-Oxo-(2S)-Methylisocapryloyl Coenzyme A

Properties Image MNX_ID MNXM1101993 reference biggM:CE4796 formula C30H46N7O18P3S global charge -4 mol weight 917.718 InChIKey RVEAGMLBRLLBNX-HWTJIFIXSA-J InChI InChI=1S/C30H50N7O18P3S/c1-16(2)6-7-18(38)17(3)29(43)59-11-10-32-20(39)8-9-33-27(42)24(41)30(4,5)13-52-58(49,50)55-57(47,48)51-12-19-23(54-56(44,45)46)22(40)28(53-19)37-15-36-21-25(31)34-14-35-26(21)37/h14-17,19,22-24,28,40-41H,6-13H2,1-5H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t17-,19+,22-,23-,24-,28+/m1/s1 SMILES CC(C)CCC(=O)[C@@H](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=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-] MNX internals InChI (mnx) InChI=1/C30H50N7O18P3S/c1-16(2)6-7-18(38)17(3)29(43)59-11-10-32-20(39)8-9-33-27(42)24(41)30(4,5)13-52-58(49,50)55-57(47,48)51-12-19-23(54-56(44,45)46)22(40)28(53-19)37-15-36-21-25(31)34-14-35-26(21)37/h14-17,19,22-24,28,40-41H,6-13H2,1-5H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t17-,19+,22-,23-,24-,28+/m1/s1 SMILES (mnx) [CH3:1][CH:16]([CH3:2])[CH2:6][CH2:7][C:18]([C@@H:17]([CH3:3])[C:29](=[O:43])[S:59][CH2:11][CH2:10][N:32]=[C:20]([CH2:8][CH2:9][N:33]=[C:27]([C@H:24]([C:30]([CH3:4])([CH3:5])[CH2:13][O:52][P:58]([OH:49])(=[O:50])[O:55][P:57]([OH:47])(=[O:48])[O:51][CH2:12][C@H:19]1[C@@H:23]([O:54][P:56]([OH:44])([OH:45])=[O:46])[C@@H:22]([OH:40])[C@@H:28]([N:37]2[CH:15]=[N:36][C:21]3=[C:25]([NH2:31])[N:34]=[CH:14][N:35]=[C:26]32)[O:53]1)[OH:41])[OH:42])[OH:39])=[O:38]

Parent-child relations graph

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