a peptidoglycan with D,D tripeptide-tetrapeptide crosslinks (meso-diaminopimelate containing)

Properties Image MNX_ID MNXM88341 reference metacycM:CPD0-2273 formula C71H107N13O40*4 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](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C(=O)[O-])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]2[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]2NC(C)=O)C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])[C@H]1NC(C)=O MNX internals InChI (mnx) InChI=1/C75H123N13O40/c1-28(77-64(104)31(4)121-59-51(82-35(8)95)72(119-12)123-45(26-91)57(59)127-74-49(80-33(6)93)53(99)55(117-10)43(24-89)125-74)61(101)87-41(70(113)114)20-22-47(97)84-38(17-14-16-37(76)67(107)108)66(106)79-30(3)63(103)86-40(69(111)112)19-15-18-39(68(109)110)85-48(98)23-21-42(71(115)116)88-62(102)29(2)78-65(105)32(5)122-60-52(83-36(9)96)73(120-13)124-46(27-92)58(60)128-75-50(81-34(7)94)54(100)56(118-11)44(25-90)126-75/h28-32,37-46,49-60,72-75,89-92,99-100H,14-27,76H2,1-13H3,(H,77,104)(H,78,105)(H,79,106)(H,80,93)(H,81,94)(H,82,95)(H,83,96)(H,84,97)(H,85,98)(H,86,103)(H,87,101)(H,88,102)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)/t28-,29-,30+,31+,32+,37+,38-,39-,40+,41+,42+,43+,44+,45+,46+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,72+,73+,74-,75-/m0/s1/i10+1,11+1,12+1,13+1 SMILES (mnx) [CH3:1][C@@H:28]([C:61](=[N:87][C@H:41]([CH2:20][CH2:22][C:47](=[N:84][C@@H:38]([CH2:17][CH2:14][CH2:16][C@H:37]([C:67](=[O:107])[OH:108])[NH2:76])[C:66](=[N:79][C@H:30]([CH3:3])[C:63](=[N:86][C@H:40]([CH2:19][CH2:15][CH2:18][C@@H:39]([C:68](=[O:109])[OH:110])[N:85]=[C:48]([CH2:23][CH2:21][C@H:42]([C:71](=[O:115])[OH:116])[N:88]=[C:62]([C@H:29]([CH3:2])[N:78]=[C:65]([C@@H:32]([CH3:5])[O:122][C@@H:60]1[C@@H:52]([N:83]=[C:36]([CH3:9])[OH:96])[C@H:73]([O:120][13CH3:13])[O:124][C@H:46]([CH2:27][OH:92])[C@H:58]1[O:128][C@H:75]1[C@H:50]([N:81]=[C:34]([CH3:7])[OH:94])[C@@H:54]([OH:100])[C@H:56]([O:118][13CH3:11])[C@@H:44]([CH2:25][OH:90])[O:126]1)[OH:105])[OH:102])[OH:98])[C:69](=[O:111])[OH:112])[OH:103])[OH:106])[OH:97])[C:70](=[O:113])[OH:114])[OH:101])[N:77]=[C:64]([C@@H:31]([CH3:4])[O:121][C@@H:59]1[C@@H:51]([N:82]=[C:35]([CH3:8])[OH:95])[C@H:72]([O:119][13CH3:12])[O:123][C@H:45]([CH2:26][OH:91])[C@H:57]1[O:127][C@H:74]1[C@H:49]([N:80]=[C:33]([CH3:6])[OH:93])[C@@H:53]([OH:99])[C@H:55]([O:117][13CH3:10])[C@@H:43]([CH2:24][OH:89])[O:125]1)[OH:104]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 3 in models (compartimentalized) 7