type IV lipoteichoic acid

Properties Image MNX_ID MNXM165217 reference metacycM:Type-IV-LTA formula C123H223N16O84P6*3 global charge 2 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](COP(=O)([O-])OCC[N+](C)(C)C)O[C@@H](OC[C@H](OC(=O)[C@@H](C)[NH3+])[C@H](O)[C@@H](COP(=O)([O-])OC[C@H]3O[C@@H](O[C@H]4[C@@H]([NH3+])[C@@H](C)O[C@H](O[C@@H]5[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]6[C@@H](O)[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)O[C@@H](OC[C@H](OC(=O)[C@@H](C)[NH3+])[C@H](O)[C@@H](COP(=O)([O-])OC[C@H]7O[C@@H](O[C@H]8[C@@H]([NH3+])[C@@H](C)O[C@@H](O[C@@H]9[C@@H](O)[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)O[C@H](CO)[C@H]9O)[C@@H]8NC(C)=O)[C@H](O)[C@@H](O)[C@@H]7O)O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@@H]6NC(C)=O)O[C@@H]5COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]4NC(C)=O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2NC(C)=O)O[C@@H]1COP(=O)([O-])OCC[N+](C)(C)C MNX internals InChI (mnx) InChI=1/C126H230N16O84P6/c1-51(127)114(174)208-69(41-191-116-87(137-61(11)152)111(96(163)75(213-116)47-197-227(176,177)193-32-28-139(15,16)17)224-120-83(133-57(7)148)100(167)107(188-27)77(219-120)49-203-229(180,181)195-34-30-141(21,22)23)89(156)71(215-118-81(131-55(5)146)98(165)91(158)66(36-143)210-118)43-199-231(184,185)201-45-73-93(160)102(169)104(171)125(217-73)222-109-79(129)53(3)205-122(85(109)135-59(9)150)221-108-78(50-204-230(182,183)196-35-31-142(24,25)26)220-121(84(101(108)168)134-58(8)149)225-112-88(138-62(12)153)117(214-76(97(112)164)48-198-228(178,179)194-33-29-140(18,19)20)192-42-70(209-115(175)52(2)128)90(157)72(216-119-82(132-56(6)147)99(166)92(159)67(37-144)211-119)44-200-232(186,187)202-46-74-94(161)103(170)105(172)126(218-74)223-110-80(130)54(4)206-123(86(110)136-60(10)151)226-113-95(162)68(38-145)212-124(106(113)173)190-40-65(207-64(14)155)39-189-63(13)154/h51-54,65-113,116-126,143-145,156-173H,28-50,127-130H2,1-27H3,(H10-4,131,132,133,134,135,136,137,138,146,147,148,149,150,151,152,153,176,177,178,179,180,181,182,183,184,185,186,187)/t51-,52-,53-,54-,65-,66-,67-,68-,69+,70+,71-,72-,73-,74-,75-,76-,77-,78-,79+,80+,81-,82-,83-,84-,85-,86-,87-,88-,89+,90+,91+,92+,93-,94-,95-,96+,97+,98-,99-,100-,101-,102+,103+,104-,105-,106-,107+,108+,109+,110+,111-,112-,113+,116-,117-,118-,119-,120-,121-,122-,123+,124+,125+,126+/m1/s1/i13+1,14+1,27+1 SMILES (mnx) [CH3:1][C@H:51]([C:114](=[O:174])[O:208][C@@H:69]([CH2:41][O:191][C@H:116]1[C@H:87]([N:137]=[C:61]([CH3:11])[OH:152])[C@@H:111]([O:224][C@@H:120]2[C@H:83]([N:133]=[C:57]([CH3:7])[OH:148])[C@@H:100]([OH:167])[C@@H:107]([O:188][13CH3:27])[C@@H:77]([CH2:49][O:203][P:229](=[O:180])([O-:181])[O:195][CH2:34][CH2:30][N+:141]([CH3:21])([CH3:22])[CH3:23])[O:219]2)[C@@H:96]([OH:163])[C@@H:75]([CH2:47][O:197][P:227](=[O:176])([OH:177])[O:193][CH2:32][CH2:28][N+:139]([CH3:15])([CH3:16])[CH3:17])[O:213]1)[C@@H:89]([C@@H:71]([CH2:43][O:199][P:231](=[O:184])([O-:185])[O:201][CH2:45][C@@H:73]1[C@@H:93]([OH:160])[C@H:102]([OH:169])[C@@H:104]([OH:171])[C@H:125]([O:222][C@H:109]2[C@@H:79]([NH2:129])[C@@H:53]([CH3:3])[O:205][C@H:122]([O:221][C@H:108]3[C@@H:78]([CH2:50][O:204][P:230](=[O:182])([O-:183])[O:196][CH2:35][CH2:31][N+:142]([CH3:24])([CH3:25])[CH3:26])[O:220][C@H:121]([O:225][C@@H:112]4[C@@H:88]([N:138]=[C:62]([CH3:12])[OH:153])[C@H:117]([O:192][CH2:42][C@@H:70]([C@@H:90]([C@@H:72]([CH2:44][O:200][P:232](=[O:186])([O-:187])[O:202][CH2:46][C@@H:74]5[C@@H:94]([OH:161])[C@H:103]([OH:170])[C@@H:105]([OH:172])[C@H:126]([O:223][C@H:110]6[C@@H:80]([NH2:130])[C@@H:54]([CH3:4])[O:206][C@@H:123]([O:226][C@H:113]7[C@H:95]([OH:162])[C@@H:68]([CH2:38][OH:145])[O:212][C@H:124]([O:190][CH2:40][C@@H:65]([CH2:39][O:189][C:63]([13CH3:13])=[O:154])[O:207][C:64]([13CH3:14])=[O:155])[C@@H:106]7[OH:173])[C@@H:86]6[N:136]=[C:60]([CH3:10])[OH:151])[O:218]5)[O:216][C@@H:119]5[C@H:82]([N:132]=[C:56]([CH3:6])[OH:147])[C@@H:99]([OH:166])[C@@H:92]([OH:159])[C@@H:67]([CH2:37][OH:144])[O:211]5)[OH:157])[O:209][C:115]([C@@H:52]([CH3:2])[NH2:128])=[O:175])[O:214][C@H:76]([CH2:48][O:198][P:228](=[O:178])([OH:179])[O:194][CH2:33][CH2:29][N+:140]([CH3:18])([CH3:19])[CH3:20])[C@@H:97]4[OH:164])[C@H:84]([N:134]=[C:58]([CH3:8])[OH:149])[C@H:101]3[OH:168])[C@@H:85]2[N:135]=[C:59]([CH3:9])[OH:150])[O:217]1)[O:215][C@@H:118]1[C@H:81]([N:131]=[C:55]([CH3:5])[OH:146])[C@@H:98]([OH:165])[C@@H:91]([OH:158])[C@@H:66]([CH2:36][OH:143])[O:210]1)[OH:156])[NH2:127]

Parent-child relations graph

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