a peptidoglycan-minor wall teichoic acid complex (B. subtilis 168)

Properties Image MNX_ID MNXM166810 reference metacycM:Minor-Teichoic-Bacillus-peptidoglycan formula C87H141N12O66P4* global charge -6 mol weight   InChIKey   InChI   SMILES [*]O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OP(=O)([O-])OC[C@H]3O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](OP(=O)([O-])OC[C@@H](O)COP(=O)([O-])O[C@H]5[C@H](O)[C@H](NC(C)=O)[C@H](OC6[C@@H](CO)O[C@H](OP(=O)([O-])OC[C@H]7O[C@H](O)[C@H](NC(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)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H](NC(C)=O)[C@H]6O)O[C@@H]5CO)[C@@H]4NC(C)=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)O[C@H](CO)[C@H]1O MNX internals InChI (mnx) InChI=1/C88H150N12O66P4/c1-27(74(126)92-29(3)78(130)131)91-77(129)39(14-12-13-38(89)79(132)133)99-49(114)16-15-40(80(134)135)100-75(127)28(2)90-76(128)30(4)150-72-53(96-34(8)110)81(136)151-48(69(72)160-82-50(93-31(5)107)61(120)56(115)41(17-101)152-82)26-149-170(143,144)164-84-52(95-33(7)109)62(121)67(45(21-105)157-84)159-83-51(94-32(6)108)63(122)68(46(22-106)156-83)163-167(137,138)146-23-37(113)24-147-168(139,140)165-85-54(97-35(9)111)70(58(117)42(18-102)153-85)161-87-65(124)64(123)57(116)47(158-87)25-148-169(141,142)166-86-55(98-36(10)112)71(59(118)43(19-103)154-86)162-88-66(125)73(145-11)60(119)44(20-104)155-88/h27-30,37-48,50-73,81-88,101-106,113,115-125,136H,12-26,89H2,1-11H3,(H,90,128)(H,91,129)(H,92,126)(H,93,107)(H,94,108)(H,95,109)(H,96,110)(H,97,111)(H,98,112)(H,99,114)(H,100,127)(H,130,131)(H,132,133)(H,134,135)(H,137,138)(H,139,140)(H,141,142)(H,143,144)/t27-,28+,29-,30-,37+,38-,39+,40-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51+,52-,53-,54-,55-,56-,57-,58+,59+,60-,61-,62-,63-,64+,65-,66-,67?,68-,69-,70-,71-,72-,73+,81+,82+,83+,84-,85+,86+,87+,88+/m1/s1/i11+1 SMILES (mnx) [CH3:1][C@H:27]([C:74](=[N:92][C@H:29]([CH3:3])[C:78](=[O:130])[OH:131])[OH:126])[N:91]=[C:77]([C@H:39]([CH2:14][CH2:12][CH2:13][C@H:38]([C:79](=[O:132])[OH:133])[NH2:89])[N:99]=[C:49]([CH2:16][CH2:15][C@H:40]([C:80](=[O:134])[OH:135])[N:100]=[C:75]([C@H:28]([CH3:2])[N:90]=[C:76]([C@@H:30]([CH3:4])[O:150][C@@H:72]1[C@@H:53]([N:96]=[C:34]([CH3:8])[OH:110])[C@@H:81]([OH:136])[O:151][C@H:48]([CH2:26][O:149][P:170]([OH:143])(=[O:144])[O:164][C@@H:84]2[C@H:52]([N:95]=[C:33]([CH3:7])[OH:109])[C@@H:62]([OH:121])[CH:67]([O:159][C@H:83]3[C@@H:51]([N:94]=[C:32]([CH3:6])[OH:108])[C@@H:63]([OH:122])[C@H:68]([O:163][P:167]([OH:137])(=[O:138])[O:146][CH2:23][C@@H:37]([CH2:24][O:147][P:168]([OH:139])(=[O:140])[O:165][C@H:85]4[C@H:54]([N:97]=[C:35]([CH3:9])[OH:111])[C@@H:70]([O:161][C@H:87]5[C@H:65]([OH:124])[C@@H:64]([OH:123])[C@H:57]([OH:116])[C@@H:47]([CH2:25][O:148][P:169]([OH:141])(=[O:142])[O:166][C@H:86]6[C@H:55]([N:98]=[C:36]([CH3:10])[OH:112])[C@@H:71]([O:162][C@H:88]7[C@H:66]([OH:125])[C@@H:73]([O:145][13CH3:11])[C@H:60]([OH:119])[C@@H:44]([CH2:20][OH:104])[O:155]7)[C@@H:59]([OH:118])[C@@H:43]([CH2:19][OH:103])[O:154]6)[O:158]5)[C@@H:58]([OH:117])[C@@H:42]([CH2:18][OH:102])[O:153]4)[OH:113])[C@@H:46]([CH2:22][OH:106])[O:156]3)[C@@H:45]([CH2:21][OH:105])[O:157]2)[C@H:69]1[O:160][C@H:82]1[C@H:50]([N:93]=[C:31]([CH3:5])[OH:107])[C@@H:61]([OH:120])[C@H:56]([OH:115])[C@@H:41]([CH2:17][OH:101])[O:152]1)[OH:128])[OH:127])[OH:114])[OH:129]

Parent-child relations graph

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