11-hydroxylauroyl-CoA

Properties Image MNX_ID MNXM150172 reference metacycM:CPD-17620 formula C33H54N7O18P3S global charge -4 mol weight 961.815 InChIKey LIXAVWPCNSUWJN-XIRPNGCASA-J InChI InChI=1S/C33H58N7O18P3S/c1-21(41)11-9-7-5-4-6-8-10-12-24(43)62-16-15-35-23(42)13-14-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/t21?,22-,26-,27-,28+,32-/m1/s1 SMILES CC(O)CCCCCCCCCC(=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/C33H58N7O18P3S/c1-21(41)11-9-7-5-4-6-8-10-12-24(43)62-16-15-35-23(42)13-14-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t21?,22-,26-,27-,28+,32-/m1/s1 SMILES (mnx) [CH3:1][CH:21]([CH2:11][CH2:9][CH2:7][CH2:5][CH2:4][CH2:6][CH2:8][CH2:10][CH2:12][C:24](=[O:43])[S:62][CH2:16][CH2:15][N:35]=[C:23]([CH2:13][CH2:14][N:36]=[C:31]([C@@H:28]([C:33]([CH3:2])([CH3:3])[CH2:18][O:55][P:61]([OH:52])(=[O:53])[O:58][P:60]([OH:50])(=[O:51])[O:54][CH2:17][C@@H:22]1[C@@H:27]([O:57][P:59]([OH:47])([OH:48])=[O:49])[C@@H:26]([OH:44])[C@H:32]([N:40]2[CH:20]=[N:39][C:25]3=[C:29]([NH2:34])[N:37]=[CH:19][N:38]=[C:30]32)[O:56]1)[OH:45])[OH:46])[OH:42])[OH:41]

Parent-child relations graph

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