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

Properties Image MNX_ID MNXM148806 reference metacycM:CPD-17988 formula C71H106N13O39*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](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](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)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H]1NC(C)=O MNX internals InChI (mnx) InChI=1/C74H119N13O39/c1-27(76-62(101)30(4)119-58-50(81-34(8)93)71(117-12)121-44(25-90)56(58)125-73-48(79-32(6)91)52(97)54(115-10)42(23-88)122-73)60(99)85-40(69(111)112)19-21-46(95)83-37(64(103)78-29(3)66(105)106)17-14-18-39(68(109)110)87-65(104)38(16-13-15-36(75)67(107)108)84-47(96)22-20-41(70(113)114)86-61(100)28(2)77-63(102)31(5)120-59-51(82-35(9)94)72-118-26-45(124-72)57(59)126-74-49(80-33(7)92)53(98)55(116-11)43(24-89)123-74/h27-31,36-45,48-59,71-74,88-90,97-98H,13-26,75H2,1-12H3,(H,76,101)(H,77,102)(H,78,103)(H,79,91)(H,80,92)(H,81,93)(H,82,94)(H,83,95)(H,84,96)(H,85,99)(H,86,100)(H,87,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)/t27-,28-,29+,30+,31+,36+,37-,38-,39+,40+,41+,42+,43+,44+,45?,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,71+,72?,73-,74-/m0/s1/i10+1,11+1,12+1 SMILES (mnx) [CH3:1][C@@H:27]([C:60](=[N:85][C@H:40]([CH2:19][CH2:21][C:46](=[N:83][C@@H:37]([CH2:17][CH2:14][CH2:18][C@H:39]([C:68](=[O:109])[OH:110])[N:87]=[C:65]([C@H:38]([CH2:16][CH2:13][CH2:15][C@H:36]([C:67](=[O:107])[OH:108])[NH2:75])[N:84]=[C:47]([CH2:22][CH2:20][C@H:41]([C:70](=[O:113])[OH:114])[N:86]=[C:61]([C@H:28]([CH3:2])[N:77]=[C:63]([C@@H:31]([CH3:5])[O:120][C@@H:59]1[C@@H:51]([N:82]=[C:35]([CH3:9])[OH:94])[CH:72]2[O:118][CH2:26][CH:45]([C@H:57]1[O:126][C@H:74]1[C@H:49]([N:80]=[C:33]([CH3:7])[OH:92])[C@@H:53]([OH:98])[C@H:55]([O:116][13CH3:11])[C@@H:43]([CH2:24][OH:89])[O:123]1)[O:124]2)[OH:102])[OH:100])[OH:96])[OH:104])[C:64](=[N:78][C@H:29]([CH3:3])[C:66](=[O:105])[OH:106])[OH:103])[OH:95])[C:69](=[O:111])[OH:112])[OH:99])[N:76]=[C:62]([C@@H:30]([CH3:4])[O:119][C@@H:58]1[C@@H:50]([N:81]=[C:34]([CH3:8])[OH:93])[C@H:71]([O:117][13CH3:12])[O:121][C@H:44]([CH2:25][OH:90])[C@H:56]1[O:125][C@H:73]1[C@H:48]([N:79]=[C:32]([CH3:6])[OH:91])[C@@H:52]([OH:97])[C@H:54]([O:115][13CH3:10])[C@@H:42]([CH2:23][OH:88])[O:122]1)[OH:101]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 0