a mature peptidoglycan with D,D cross-links (meso-diaminopimelate containing)

Properties Image MNX_ID MNXM148805 reference metacycM:CPD0-2579 formula C74H111N14O40*3 global charge -4 mol weight   InChIKey   InChI   SMILES [*]O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](CCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)C3COC(O3)[C@@H]2NC(C)=O)C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])C(=O)[O-])[C@H]1NC(C)=O MNX internals InChI (mnx) InChI=1/C77H124N14O40/c1-28(79-65(106)32(5)124-60-52(85-36(9)97)74(122-13)126-46(26-94)58(60)130-76-50(83-34(7)95)54(101)56(120-11)44(24-92)127-76)62(103)90-42(72(116)117)20-22-48(99)87-39(17-14-16-38(78)70(112)113)67(108)81-30(3)64(105)89-41(71(114)115)19-15-18-40(68(109)82-31(4)69(110)111)88-49(100)23-21-43(73(118)119)91-63(104)29(2)80-66(107)33(6)125-61-53(86-37(10)98)75-123-27-47(129-75)59(61)131-77-51(84-35(8)96)55(102)57(121-12)45(25-93)128-77/h28-33,38-47,50-61,74-77,92-94,101-102H,14-27,78H2,1-13H3,(H,79,106)(H,80,107)(H,81,108)(H,82,109)(H,83,95)(H,84,96)(H,85,97)(H,86,98)(H,87,99)(H,88,100)(H,89,105)(H,90,103)(H,91,104)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/t28-,29-,30+,31+,32+,33+,38+,39-,40-,41+,42+,43+,44+,45+,46+,47?,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,74+,75?,76-,77-/m0/s1/i11+1,12+1,13+1 SMILES (mnx) [CH3:1][C@@H:28]([C:62](=[N:90][C@H:42]([CH2:20][CH2:22][C:48](=[N:87][C@@H:39]([CH2:17][CH2:14][CH2:16][C@H:38]([C:70](=[O:112])[OH:113])[NH2:78])[C:67](=[N:81][C@H:30]([CH3:3])[C:64](=[N:89][C@H:41]([CH2:19][CH2:15][CH2:18][C@@H:40]([C:68](=[N:82][C@H:31]([CH3:4])[C:69](=[O:110])[OH:111])[OH:109])[N:88]=[C:49]([CH2:23][CH2:21][C@H:43]([C:73](=[O:118])[OH:119])[N:91]=[C:63]([C@H:29]([CH3:2])[N:80]=[C:66]([C@@H:33]([CH3:6])[O:125][C@@H:61]1[C@@H:53]([N:86]=[C:37]([CH3:10])[OH:98])[CH:75]2[O:123][CH2:27][CH:47]([C@H:59]1[O:131][C@H:77]1[C@H:51]([N:84]=[C:35]([CH3:8])[OH:96])[C@@H:55]([OH:102])[C@H:57]([O:121][13CH3:12])[C@@H:45]([CH2:25][OH:93])[O:128]1)[O:129]2)[OH:107])[OH:104])[OH:100])[C:71](=[O:114])[OH:115])[OH:105])[OH:108])[OH:99])[C:72](=[O:116])[OH:117])[OH:103])[N:79]=[C:65]([C@@H:32]([CH3:5])[O:124][C@@H:60]1[C@@H:52]([N:85]=[C:36]([CH3:9])[OH:97])[C@H:74]([O:122][13CH3:13])[O:126][C@H:46]([CH2:26][OH:94])[C@H:58]1[O:130][C@H:76]1[C@H:50]([N:83]=[C:34]([CH3:7])[OH:95])[C@@H:54]([OH:101])[C@H:56]([O:120][13CH3:11])[C@@H:44]([CH2:24][OH:92])[O:127]1)[OH:106]

Parent-child relations graph

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