a deacetylated peptidoglycan

Properties Image MNX_ID MNXM11302 reference metacycM:Deacetylated-Peptidoglycan formula C76H123N16O38*4 global charge -1 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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC([*])[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H]3NC(C)=O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC([*])[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H]1NC(C)=O MNX internals InChI (mnx) InChI=1/C80H136N16O38/c1-30(81)18-16-20-43(71(114)86-32(3)65(108)88-36(7)73(116)117)93-51(104)24-22-45(75(120)121)95-67(110)34(5)84-69(112)38(9)126-63-55(91-41(12)102)78(125-15)129-49(28-99)61(63)133-77-53(83)57(106)60(48(27-98)128-77)132-80-56(92-42(13)103)64(62(50(29-100)131-80)134-79-54(90-40(11)101)58(107)59(124-14)47(26-97)130-79)127-39(10)70(113)85-35(6)68(111)96-46(76(122)123)23-25-52(105)94-44(21-17-19-31(2)82)72(115)87-33(4)66(109)89-37(8)74(118)119/h30-39,43-50,53-64,77-80,97-100,106-107H,16-29,81-83H2,1-15H3,(H,84,112)(H,85,113)(H,86,114)(H,87,115)(H,88,108)(H,89,109)(H,90,101)(H,91,102)(H,92,103)(H,93,104)(H,94,105)(H,95,110)(H,96,111)(H,116,117)(H,118,119)(H,120,121)(H,122,123)/t30?,31?,32-,33-,34+,35+,36-,37-,38-,39-,43+,44+,45-,46-,47-,48-,49-,50-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,77+,78-,79+,80+/m1/s1/i1+1,2+1,14+1,15+1 SMILES (mnx) [13CH3:1][CH:30]([CH2:18][CH2:16][CH2:20][C@@H:43]([C:71](=[N:86][C@H:32]([CH3:3])[C:65](=[N:88][C@H:36]([CH3:7])[C:73](=[O:116])[OH:117])[OH:108])[OH:114])[N:93]=[C:51]([CH2:24][CH2:22][C@H:45]([C:75](=[O:120])[OH:121])[N:95]=[C:67]([C@H:34]([CH3:5])[N:84]=[C:69]([C@@H:38]([CH3:9])[O:126][C@@H:63]1[C@@H:55]([N:91]=[C:41]([CH3:12])[OH:102])[C@H:78]([O:125][13CH3:15])[O:129][C@H:49]([CH2:28][OH:99])[C@H:61]1[O:133][C@H:77]1[C@H:53]([NH2:83])[C@@H:57]([OH:106])[C@H:60]([O:132][C@H:80]2[C@H:56]([N:92]=[C:42]([CH3:13])[OH:103])[C@@H:64]([O:127][C@H:39]([CH3:10])[C:70](=[N:85][C@@H:35]([CH3:6])[C:68](=[N:96][C@H:46]([CH2:23][CH2:25][C:52](=[N:94][C@@H:44]([CH2:21][CH2:17][CH2:19][CH:31]([13CH3:2])[NH2:82])[C:72](=[N:87][C@H:33]([CH3:4])[C:66](=[N:89][C@H:37]([CH3:8])[C:74](=[O:118])[OH:119])[OH:109])[OH:115])[OH:105])[C:76](=[O:122])[OH:123])[OH:111])[OH:113])[C@H:62]([O:134][C@H:79]3[C@H:54]([N:90]=[C:40]([CH3:11])[OH:101])[C@@H:58]([OH:107])[C@H:59]([O:124][13CH3:14])[C@@H:47]([CH2:26][OH:97])[O:130]3)[C@@H:50]([CH2:29][OH:100])[O:131]2)[C@@H:48]([CH2:27][OH:98])[O:128]1)[OH:112])[OH:110])[OH:104])[NH2:81]

Parent-child relations graph

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