a peptidoglycan internal segment (with L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanine tetrapeptide)

Properties Image MNX_ID MNXM166793 reference metacycM:CPD-18804 formula C74H114N14O41*2 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]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](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H]3NC(C)=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)[O-])C(=O)[O-])[C@H]1NC(C)=O MNX internals InChI (mnx) InChI=1/C76H124N14O41/c1-27(61(103)89-41(71(117)118)19-21-47(99)87-39(17-13-15-37(77)69(113)114)65(107)81-29(3)67(109)110)79-63(105)31(5)123-59-51(85-35(9)97)73(122-12)125-45(25-93)57(59)130-75-50(84-34(8)96)54(102)56(44(24-92)127-75)129-76-52(86-36(10)98)60(58(46(26-94)128-76)131-74-49(83-33(7)95)53(101)55(121-11)43(23-91)126-74)124-32(6)64(106)80-28(2)62(104)90-42(72(119)120)20-22-48(100)88-40(18-14-16-38(78)70(115)116)66(108)82-30(4)68(111)112/h27-32,37-46,49-60,73-76,91-94,101-102H,13-26,77-78H2,1-12H3,(H,79,105)(H,80,106)(H,81,107)(H,82,108)(H,83,95)(H,84,96)(H,85,97)(H,86,98)(H,87,99)(H,88,100)(H,89,103)(H,90,104)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)/t27-,28-,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+,73+,74-,75-,76-/m0/s1/i11+1,12+1 SMILES (mnx) [CH3:1][C@@H:27]([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]([CH3:3])[C:67](=[O:109])[OH:110])[OH:107])[OH:99])[C:71](=[O:117])[OH:118])[OH:103])[N:79]=[C:63]([C@@H:31]([CH3:5])[O:123][C@@H:59]1[C@@H:51]([N:85]=[C:35]([CH3:9])[OH:97])[C@H:73]([O:122][13CH3:12])[O:125][C@H:45]([CH2:25][OH:93])[C@H:57]1[O:130][C@H:75]1[C@H:50]([N:84]=[C:34]([CH3:8])[OH:96])[C@@H:54]([OH:102])[C@H:56]([O:129][C@H:76]2[C@H:52]([N:86]=[C:36]([CH3:10])[OH:98])[C@@H:60]([O:124][C@H:32]([CH3:6])[C:64](=[N:80][C@@H:28]([CH3:2])[C:62](=[N:90][C@H:42]([CH2:20][CH2:22][C:48](=[N:88][C@@H:40]([CH2:18][CH2:14][CH2:16][C@H:38]([C:70](=[O:115])[OH:116])[NH2:78])[C:66](=[N:82][C@H:30]([CH3:4])[C:68](=[O:111])[OH:112])[OH:108])[OH:100])[C:72](=[O:119])[OH:120])[OH:104])[OH:106])[C@H:58]([O:131][C@H:74]3[C@H:49]([N:83]=[C:33]([CH3:7])[OH:95])[C@@H:53]([OH:101])[C@H:55]([O:121][13CH3:11])[C@@H:43]([CH2:23][OH:91])[O:126]3)[C@@H:46]([CH2:26][OH:94])[O:128]2)[C@@H:44]([CH2:24][OH:92])[O:127]1)[OH:105]

Parent-child relations graph

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