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

Properties Image MNX_ID MNXM166814 reference metacycM:Rbo-P-Teichoic-aureus-peptidoglycan formula C100H171N19O71P5* global charge -4 mol weight   InChIKey   InChI   SMILES [*]C[C@H](OC(=O)[C@@H](C)[NH3+])[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/C101H178N19O71P5/c1-13-54(179-95(158)38(2)103)76(142)61(187-98-70(114-44(8)127)81(147)78(144)56(26-122)182-98)36-176-194(164,165)174-34-53(134)75(141)60(186-97-69(113-43(7)126)80(146)77(143)55(25-121)181-97)35-175-193(162,163)172-31-49(132)30-170-192(160,161)171-32-50(133)33-173-195(166,167)190-86-59(29-125)184-100(72(84(86)150)116-46(10)129)188-85-58(28-124)185-101(73(83(85)149)117-47(11)130)191-196(168,169)177-37-62-87(189-99-71(115-45(9)128)82(148)79(145)57(27-123)183-99)88(74(96(159)180-62)118-48(12)131)178-42(6)92(154)110-40(4)91(153)120-51(89(104)151)17-18-63(135)119-52(93(155)111-39(3)90(152)112-41(5)94(156)157)16-14-15-19-105-65(137)21-107-67(139)23-109-68(140)24-108-66(138)22-106-64(136)20-102/h38-42,49-62,69-88,96-101,121-125,132-134,141-150,159H,13-37,102-103H2,1-12H3,(H2,104,151)(H,105,137)(H,106,136)(H,107,139)(H,108,138)(H,109,140)(H,110,154)(H,111,155)(H,112,152)(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,130)(H,118,131)(H,119,135)(H,120,153)(H,156,157)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,168,169)/t38-,39-,40+,41-,42-,49+,50-,51-,52+,53+,54+,55-,56-,57-,58-,59-,60-,61-,62-,69-,70-,71-,72+,73-,74-,75+,76+,77-,78-,79-,80-,81-,82-,83-,84-,85?,86-,87-,88-,96+,97-,98+,99+,100+,101-/m1/s1/i1+1 SMILES (mnx) [13CH3:1][CH2:13][C@@H:54]([C@@H:76]([C@@H:61]([CH2:36][O:176][P:194]([OH:164])(=[O:165])[O:174][CH2:34][C@@H:53]([C@@H:75]([C@@H:60]([CH2:35][O:175][P:193]([OH:162])(=[O:163])[O:172][CH2:31][C@H:49]([CH2:30][O:170][P:192]([OH:160])(=[O:161])[O:171][CH2:32][C@H:50]([CH2:33][O:173][P:195]([OH:166])(=[O:167])[O:190][C@@H:86]1[C@@H:59]([CH2:29][OH:125])[O:184][C@@H:100]([O:188][CH:85]2[C@@H:58]([CH2:28][OH:124])[O:185][C@H:101]([O:191][P:196]([OH:168])(=[O:169])[O:177][CH2:37][C@@H:62]3[C@@H:87]([O:189][C@H:99]4[C@H:71]([N:115]=[C:45]([CH3:9])[OH:128])[C@@H:82]([OH:148])[C@H:79]([OH:145])[C@@H:57]([CH2:27][OH:123])[O:183]4)[C@H:88]([O:178][C@H:42]([CH3:6])[C:92](=[N:110][C@@H:40]([CH3:4])[C:91](=[N:120][C@H:51]([CH2:17][CH2:18][C:63](=[N:119][C@@H:52]([CH2:16][CH2:14][CH2:15][CH2:19][N:105]=[C:65]([CH2:21][N:107]=[C:67]([CH2:23][N:109]=[C:68]([CH2:24][N:108]=[C:66]([CH2:22][N:106]=[C:64]([CH2:20][NH2:102])[OH:136])[OH:138])[OH:140])[OH:139])[OH:137])[C:93](=[N:111][C@H:39]([CH3:3])[C:90](=[N:112][C@H:41]([CH3:5])[C:94](=[O:156])[OH:157])[OH:152])[OH:155])[OH:135])[C:89](=[NH:104])[OH:151])[OH:153])[OH:154])[C@@H:74]([N:118]=[C:48]([CH3:12])[OH:131])[C@@H:96]([OH:159])[O:180]3)[C@H:73]([N:117]=[C:47]([CH3:11])[OH:130])[C@H:83]2[OH:149])[C@@H:72]([N:116]=[C:46]([CH3:10])[OH:129])[C@H:84]1[OH:150])[OH:133])[OH:132])[O:186][C@@H:97]1[C@H:69]([N:113]=[C:43]([CH3:7])[OH:126])[C@@H:80]([OH:146])[C@H:77]([OH:143])[C@@H:55]([CH2:25][OH:121])[O:181]1)[OH:141])[OH:134])[O:187][C@H:98]1[C@H:70]([N:114]=[C:44]([CH3:8])[OH:127])[C@@H:81]([OH:147])[C@H:78]([OH:144])[C@@H:56]([CH2:26][OH:122])[O:182]1)[OH:142])[O:179][C:95]([C@@H:38]([CH3:2])[NH2:103])=[O:158]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 2 in models (compartimentalized) 0