[(2-GlcNAc)-Rib-ol-P]n-Gro-P-Gro-P-beta-D-ManNAc-(1->4)-alpha-D-GlcNAc-PP-peptidoglycan

Properties Image MNX_ID MNXM163629 reference metacycM:CPD-19304 formula C97H165N18O70P5* global charge -5 mol weight   InChIKey   InChI   SMILES [*]C[C@H](O)[C@H](O)[C@@H](COP(=O)([O-])OC[C@H](O)[C@H](O)[C@@H](COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])O[C@H]1[C@H](O)[C@H](NC(C)=O)[C@H](OC2[C@@H](CO)O[C@H](OP(=O)([O-])OC[C@H]3O[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](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(N)=O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](NC(C)=O)[C@H]2O)O[C@@H]1CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O MNX internals InChI (mnx) InChI=1/C98H173N18O70P5/c1-12-51(130)73(138)58(181-94-67(109-41(6)122)78(143)75(140)53(24-117)176-94)34-172-189(160,161)170-33-52(131)74(139)59(182-95-68(110-42(7)123)79(144)76(141)54(25-118)177-95)35-171-188(158,159)168-30-47(128)29-166-187(156,157)167-31-48(129)32-169-190(162,163)185-84-57(28-121)179-97(70(82(84)147)112-44(9)125)183-83-56(27-120)180-98(71(81(83)146)113-45(10)126)186-191(164,165)173-36-60-85(184-96-69(111-43(8)124)80(145)77(142)55(26-119)178-96)86(72(93(155)175-60)114-46(11)127)174-40(5)90(151)106-38(3)89(150)116-49(87(100)148)16-17-61(132)115-50(91(152)107-37(2)88(149)108-39(4)92(153)154)15-13-14-18-101-63(134)20-103-65(136)22-105-66(137)23-104-64(135)21-102-62(133)19-99/h37-40,47-60,67-86,93-98,117-121,128-131,138-147,155H,12-36,99H2,1-11H3,(H2,100,148)(H,101,134)(H,102,133)(H,103,136)(H,104,135)(H,105,137)(H,106,151)(H,107,152)(H,108,149)(H,109,122)(H,110,123)(H,111,124)(H,112,125)(H,113,126)(H,114,127)(H,115,132)(H,116,150)(H,153,154)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)/t37-,38+,39-,40-,47+,48-,49-,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-,67-,68-,69-,70+,71-,72-,73+,74+,75-,76-,77-,78-,79-,80-,81-,82-,83?,84-,85-,86-,93+,94+,95-,96+,97+,98-/m1/s1/i1+1 SMILES (mnx) [13CH3:1][CH2:12][C@@H:51]([C@@H:73]([C@@H:58]([CH2:34][O:172][P:189]([OH:160])(=[O:161])[O:170][CH2:33][C@@H:52]([C@@H:74]([C@@H:59]([CH2:35][O:171][P:188]([OH:158])(=[O:159])[O:168][CH2:30][C@H:47]([CH2:29][O:166][P:187]([OH:156])(=[O:157])[O:167][CH2:31][C@H:48]([CH2:32][O:169][P:190]([OH:162])(=[O:163])[O:185][C@@H:84]1[C@@H:57]([CH2:28][OH:121])[O:179][C@@H:97]([O:183][CH:83]2[C@@H:56]([CH2:27][OH:120])[O:180][C@H:98]([O:186][P:191]([OH:164])(=[O:165])[O:173][CH2:36][C@@H:60]3[C@@H:85]([O:184][C@H:96]4[C@H:69]([N:111]=[C:43]([CH3:8])[OH:124])[C@@H:80]([OH:145])[C@H:77]([OH:142])[C@@H:55]([CH2:26][OH:119])[O:178]4)[C@H:86]([O:174][C@H:40]([CH3:5])[C:90](=[N:106][C@@H:38]([CH3:3])[C:89](=[N:116][C@H:49]([CH2:16][CH2:17][C:61](=[N:115][C@@H:50]([CH2:15][CH2:13][CH2:14][CH2:18][N:101]=[C:63]([CH2:20][N:103]=[C:65]([CH2:22][N:105]=[C:66]([CH2:23][N:104]=[C:64]([CH2:21][N:102]=[C:62]([CH2:19][NH2:99])[OH:133])[OH:135])[OH:137])[OH:136])[OH:134])[C:91](=[N:107][C@H:37]([CH3:2])[C:88](=[N:108][C@H:39]([CH3:4])[C:92](=[O:153])[OH:154])[OH:149])[OH:152])[OH:132])[C:87](=[NH:100])[OH:148])[OH:150])[OH:151])[C@@H:72]([N:114]=[C:46]([CH3:11])[OH:127])[C@@H:93]([OH:155])[O:175]3)[C@H:71]([N:113]=[C:45]([CH3:10])[OH:126])[C@H:81]2[OH:146])[C@@H:70]([N:112]=[C:44]([CH3:9])[OH:125])[C@H:82]1[OH:147])[OH:129])[OH:128])[O:182][C@@H:95]1[C@H:68]([N:110]=[C:42]([CH3:7])[OH:123])[C@@H:79]([OH:144])[C@H:76]([OH:141])[C@@H:54]([CH2:25][OH:118])[O:177]1)[OH:139])[OH:131])[O:181][C@H:94]1[C@H:67]([N:109]=[C:41]([CH3:6])[OH:122])[C@@H:78]([OH:143])[C@H:75]([OH:140])[C@@H:53]([CH2:24][OH:117])[O:176]1)[OH:138])[OH:130]

Parent-child relations graph

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