a GlcNAc-MurNAc-pentapeptide

Properties Image MNX_ID MNXM1134154 reference metacycM:CPD0-1174 formula C39H63N8O23P* global charge -3 mol weight   InChIKey   InChI   SMILES [*]C([NH3+])CCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-] MNX internals InChI (mnx) InChI=1/C40H69N8O23P/c1-15(41)9-8-10-22(36(59)43-16(2)33(56)44-18(4)37(60)61)47-26(53)12-11-23(38(62)63)48-34(57)17(3)42-35(58)19(5)67-32-28(46-21(7)52)40(71-72(64,65)66)69-25(14-50)31(32)70-39-27(45-20(6)51)30(55)29(54)24(13-49)68-39/h15-19,22-25,27-32,39-40,49-50,54-55H,8-14,41H2,1-7H3,(H,42,58)(H,43,59)(H,44,56)(H,45,51)(H,46,52)(H,47,53)(H,48,57)(H,60,61)(H,62,63)(H2,64,65,66)/t15?,16-,17+,18-,19-,22+,23-,24-,25-,27-,28-,29-,30-,31-,32-,39+,40-/m1/s1/i1+1 SMILES (mnx) [13CH3:1][CH:15]([CH2:9][CH2:8][CH2:10][C@@H:22]([C:36](=[N:43][C@H:16]([CH3:2])[C:33](=[N:44][C@H:18]([CH3:4])[C:37](=[O:60])[OH:61])[OH:56])[OH:59])[N:47]=[C:26]([CH2:12][CH2:11][C@H:23]([C:38](=[O:62])[OH:63])[N:48]=[C:34]([C@H:17]([CH3:3])[N:42]=[C:35]([C@@H:19]([CH3:5])[O:67][C@@H:32]1[C@@H:28]([N:46]=[C:21]([CH3:7])[OH:52])[C@@H:40]([O:71][P:72]([OH:64])([OH:65])=[O:66])[O:69][C@H:25]([CH2:14][OH:50])[C@H:31]1[O:70][C@H:39]1[C@H:27]([N:45]=[C:20]([CH3:6])[OH:51])[C@@H:30]([OH:55])[C@H:29]([OH:54])[C@@H:24]([CH2:13][OH:49])[O:68]1)[OH:58])[OH:57])[OH:53])[NH2:41]

Parent-child relations graph

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