a mature peptidoglycan (meso-DAP containing)

Properties Image MNX_ID MNXM148804 reference metacycM:CPD-17989 formula C74H113N14O40* global charge -4 mol weight   InChIKey   InChI   SMILES [*]O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]2[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)[O-])C(=O)[O-])[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]4C5COC(O5)[C@H](NC(C)=O)[C@H]4O[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)[O-])C(=O)[O-])O[C@@H]3CO)O[C@@H]2CO)O[C@@H]1CO MNX internals InChI (mnx) InChI=1/C75H120N14O40/c1-26(60(101)88-40(70(115)116)18-20-46(97)86-38(16-12-14-36(76)68(111)112)64(105)80-28(3)66(107)108)78-62(103)30(5)121-58-50(84-34(9)95)72-120-25-45(126-72)57(58)129-74-49(83-33(8)94)53(100)55(43(23-91)124-74)127-75-51(85-35(10)96)59(56(44(24-92)125-75)128-73-48(82-32(7)93)52(99)54(119-11)42(22-90)123-73)122-31(6)63(104)79-27(2)61(102)89-41(71(117)118)19-21-47(98)87-39(17-13-15-37(77)69(113)114)65(106)81-29(4)67(109)110/h26-31,36-45,48-59,72-75,90-92,99-100H,12-25,76-77H2,1-11H3,(H,78,103)(H,79,104)(H,80,105)(H,81,106)(H,82,93)(H,83,94)(H,84,95)(H,85,96)(H,86,97)(H,87,98)(H,88,101)(H,89,102)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)/t26-,27-,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+,72?,73-,74-,75-/m0/s1/i11+1 SMILES (mnx) [CH3:1][C@@H:26]([C:60](=[N:88][C@H:40]([CH2:18][CH2:20][C:46](=[N:86][C@@H:38]([CH2:16][CH2:12][CH2:14][C@H:36]([C:68](=[O:111])[OH:112])[NH2:76])[C:64](=[N:80][C@H:28]([CH3:3])[C:66](=[O:107])[OH:108])[OH:105])[OH:97])[C:70](=[O:115])[OH:116])[OH:101])[N:78]=[C:62]([C@@H:30]([CH3:5])[O:121][C@@H:58]1[C@@H:50]([N:84]=[C:34]([CH3:9])[OH:95])[CH:72]2[O:120][CH2:25][CH:45]([C@H:57]1[O:129][C@H:74]1[C@H:49]([N:83]=[C:33]([CH3:8])[OH:94])[C@@H:53]([OH:100])[C@H:55]([O:127][C@H:75]3[C@H:51]([N:85]=[C:35]([CH3:10])[OH:96])[C@@H:59]([O:122][C@H:31]([CH3:6])[C:63](=[N:79][C@@H:27]([CH3:2])[C:61](=[N:89][C@H:41]([CH2:19][CH2:21][C:47](=[N:87][C@@H:39]([CH2:17][CH2:13][CH2:15][C@H:37]([C:69](=[O:113])[OH:114])[NH2:77])[C:65](=[N:81][C@H:29]([CH3:4])[C:67](=[O:109])[OH:110])[OH:106])[OH:98])[C:71](=[O:117])[OH:118])[OH:102])[OH:104])[C@H:56]([O:128][C@H:73]4[C@H:48]([N:82]=[C:32]([CH3:7])[OH:93])[C@@H:52]([OH:99])[C@H:54]([O:119][13CH3:11])[C@@H:42]([CH2:22][OH:90])[O:123]4)[C@@H:44]([CH2:24][OH:92])[O:125]3)[C@@H:43]([CH2:23][OH:91])[O:124]1)[O:126]2)[OH:103]

Parent-child relations graph

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