a hydroxyphthioceranyl-CoA

Properties Image MNX_ID MNXM1134440 reference metacycM:Hydroxyphthioceranyl-CoA formula C47H78N7O17P3S*4 global charge -4 mol weight   InChIKey   InChI   SMILES [*]CC[C@@H]([*])[C@H]([*])[C@@H]([*])[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[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=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-] MNX internals InChI (mnx) InChI=1/C51H94N7O17P3S/c1-14-15-35(7)38(10)39(11)36(8)24-33(5)22-31(3)20-30(2)21-32(4)23-34(6)25-37(9)50(63)79-19-18-53-41(59)16-17-54-48(62)45(61)51(12,13)27-72-78(69,70)75-77(67,68)71-26-40-44(74-76(64,65)66)43(60)49(73-40)58-29-57-42-46(52)55-28-56-47(42)58/h28-40,43-45,49,60-61H,14-27H2,1-13H3,(H,53,59)(H,54,62)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/t30-,31+,32-,33+,34-,35+,36+,37-,38-,39-,40+,43+,44+,45-,49+/m0/s1/i1+1,7+1,10+1,11+1 SMILES (mnx) [13CH3:1][CH2:14][CH2:15][C@@H:35]([13CH3:7])[C@H:38]([13CH3:10])[C@@H:39]([13CH3:11])[C@H:36]([CH3:8])[CH2:24][C@H:33]([CH3:5])[CH2:22][C@H:31]([CH3:3])[CH2:20][C@H:30]([CH3:2])[CH2:21][C@H:32]([CH3:4])[CH2:23][C@H:34]([CH3:6])[CH2:25][C@H:37]([CH3:9])[C:50](=[O:63])[S:79][CH2:19][CH2:18][N:53]=[C:41]([CH2:16][CH2:17][N:54]=[C:48]([C@@H:45]([C:51]([CH3:12])([CH3:13])[CH2:27][O:72][P:78]([OH:69])(=[O:70])[O:75][P:77]([OH:67])(=[O:68])[O:71][CH2:26][C@@H:40]1[C@@H:44]([O:74][P:76]([OH:64])([OH:65])=[O:66])[C@@H:43]([OH:60])[C@H:49]([N:58]2[CH:29]=[N:57][C:42]3=[C:46]([NH2:52])[N:55]=[CH:28][N:56]=[C:47]32)[O:73]1)[OH:61])[OH:62])[OH:59]

Parent-child relations graph

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