a peptidoglycan with D,D cross-links (mycobacteria)

Properties Image MNX_ID MNXM15410 reference metacycM:CPD-12000 formula C198H307N28O87P2*3 global charge -10 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](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]4[C@@H](NC(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](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](NC(C)=O)[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@@H]6CO)O[C@@H]5CO)O[C@H](CO)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]4NC(C)=O)C(=O)[O-])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/C201H326N28O87P2/c1-92(2)48-35-49-93(3)50-36-51-94(4)52-37-53-95(5)54-38-55-96(6)56-39-57-97(7)58-40-59-98(8)60-41-61-99(9)62-42-63-100(10)64-43-65-101(11)82-83-296-317(289,290)316-318(291,292)315-201-153(220-121(31)245)169(300-113(23)178(262)208-105(15)173(257)228-132(192(285)286)76-80-144(248)223-127(71-46-68-124(204)188(277)278)181(265)211-108(18)184(269)270)165(141(91-237)308-201)314-198-149(216-117(27)241)157(253)161(137(87-233)305-198)310-200-152(219-120(30)244)168(164(140(90-236)307-200)313-196-147(214-115(25)239)155(251)159(294-33)135(85-231)303-196)299-111(21)176(260)206-103(13)171(255)226-130(190(281)282)74-78-142(246)221-125(69-44-66-122(202)186(273)274)179(263)209-106(16)174(258)225-129(189(279)280)73-47-72-128(182(266)212-109(19)185(271)272)224-145(249)81-77-133(193(287)288)229-172(256)104(14)207-177(261)112(22)298-167-151(218-119(29)243)199(306-139(89-235)163(167)312-195-146(213-114(24)238)154(250)158(293-32)134(84-230)302-195)309-160-136(86-232)304-197(148(156(160)252)215-116(26)240)311-162-138(88-234)301-194(295-34)150(217-118(28)242)166(162)297-110(20)175(259)205-102(12)170(254)227-131(191(283)284)75-79-143(247)222-126(70-45-67-123(203)187(275)276)180(264)210-107(17)183(267)268/h48,50,52,54,56,58,60,62,64,82,102-113,122-141,146-169,194-201,230-237,250-253H,35-47,49,51,53,55,57,59,61,63,65-81,83-91,202-204H2,1-34H3,(H,205,259)(H,206,260)(H,207,261)(H,208,262)(H,209,263)(H,210,264)(H,211,265)(H,212,266)(H,213,238)(H,214,239)(H,215,240)(H,216,241)(H,217,242)(H,218,243)(H,219,244)(H,220,245)(H,221,246)(H,222,247)(H,223,248)(H,224,249)(H,225,258)(H,226,255)(H,227,254)(H,228,257)(H,229,256)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,289,290)(H,291,292)/b93-50+,94-52+,95-54-,96-56-,97-58-,98-60-,99-62-,100-64-,101-82-/t102-,103-,104-,105-,106+,107+,108+,109+,110+,111+,112+,113+,122+,123+,124+,125+,126-,127-,128-,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,194+,195-,196-,197-,198-,199-,200-,201+/m0/s1/i32+1,33+1,34+1 SMILES (mnx) [CH3:1][C:92]([CH3:2])=[CH:48][CH2:35][CH2:49]/[C:93]([CH3:3])=[CH:50]/[CH2:36][CH2:51]/[C:94]([CH3:4])=[CH:52]/[CH2:37][CH2:53]/[C:95]([CH3:5])=[CH:54]\[CH2:38][CH2:55]/[C:96]([CH3:6])=[CH:56]\[CH2:39][CH2:57]/[C:97]([CH3:7])=[CH:58]\[CH2:40][CH2:59]/[C:98]([CH3:8])=[CH:60]\[CH2:41][CH2:61]/[C:99]([CH3:9])=[CH:62]\[CH2:42][CH2:63]/[C:100]([CH3:10])=[CH:64]\[CH2:43][CH2:65]/[C:101]([CH3:11])=[CH:82]\[CH2:83][O:296][P:317]([OH:289])(=[O:290])[O:316][P:318]([OH:291])(=[O:292])[O:315][C@@H:201]1[C@H:153]([N:220]=[C:121]([CH3:31])[OH:245])[C@@H:169]([O:300][C@H:113]([CH3:23])[C:178](=[N:208][C@@H:105]([CH3:15])[C:173](=[N:228][C@H:132]([CH2:76][CH2:80][C:144](=[N:223][C@@H:127]([CH2:71][CH2:46][CH2:68][C@H:124]([C:188](=[O:277])[OH:278])[NH2:204])[C:181](=[N:211][C@H:108]([CH3:18])[C:184](=[O:269])[OH:270])[OH:265])[OH:248])[C:192](=[O:285])[OH:286])[OH:257])[OH:262])[C@H:165]([O:314][C@H:198]2[C@H:149]([N:216]=[C:117]([CH3:27])[OH:241])[C@@H:157]([OH:253])[C@H:161]([O:310][C@H:200]3[C@H:152]([N:219]=[C:120]([CH3:30])[OH:244])[C@@H:168]([O:299][C@H:111]([CH3:21])[C:176](=[N:206][C@@H:103]([CH3:13])[C:171](=[N:226][C@H:130]([CH2:74][CH2:78][C:142](=[N:221][C@H:125]([CH2:69][CH2:44][CH2:66][C@H:122]([C:186](=[O:273])[OH:274])[NH2:202])[C:179](=[N:209][C@H:106]([CH3:16])[C:174](=[N:225][C@H:129]([CH2:73][CH2:47][CH2:72][C@@H:128]([C:182](=[N:212][C@H:109]([CH3:19])[C:185](=[O:271])[OH:272])[OH:266])[N:224]=[C:145]([CH2:81][CH2:77][C@H:133]([C:193](=[O:287])[OH:288])[N:229]=[C:172]([C@H:104]([CH3:14])[N:207]=[C:177]([C@@H:112]([CH3:22])[O:298][C@@H:167]4[C@@H:151]([N:218]=[C:119]([CH3:29])[OH:243])[C@H:199]([O:309][C@@H:160]5[C@@H:136]([CH2:86][OH:232])[O:304][C@@H:197]([O:311][C@@H:162]6[C@@H:138]([CH2:88][OH:234])[O:301][C@@H:194]([O:295][13CH3:34])[C@H:150]([N:217]=[C:118]([CH3:28])[OH:242])[C@H:166]6[O:297][C@H:110]([CH3:20])[C:175](=[N:205][C@@H:102]([CH3:12])[C:170](=[N:227][C@H:131]([CH2:75][CH2:79][C:143](=[N:222][C@@H:126]([CH2:70][CH2:45][CH2:67][C@H:123]([C:187](=[O:275])[OH:276])[NH2:203])[C:180](=[N:210][C@H:107]([CH3:17])[C:183](=[O:267])[OH:268])[OH:264])[OH:247])[C:191](=[O:283])[OH:284])[OH:254])[OH:259])[C@H:148]([N:215]=[C:116]([CH3:26])[OH:240])[C@H:156]5[OH:252])[O:306][C@H:139]([CH2:89][OH:235])[C@H:163]4[O:312][C@H:195]4[C@H:146]([N:213]=[C:114]([CH3:24])[OH:238])[C@@H:154]([OH:250])[C@H:158]([O:293][13CH3:32])[C@@H:134]([CH2:84][OH:230])[O:302]4)[OH:261])[OH:256])[OH:249])[C:189](=[O:279])[OH:280])[OH:258])[OH:263])[OH:246])[C:190](=[O:281])[OH:282])[OH:255])[OH:260])[C@H:164]([O:313][C@H:196]4[C@H:147]([N:214]=[C:115]([CH3:25])[OH:239])[C@@H:155]([OH:251])[C@H:159]([O:294][13CH3:33])[C@@H:135]([CH2:85][OH:231])[O:303]4)[C@@H:140]([CH2:90][OH:236])[O:307]3)[C@@H:137]([CH2:87][OH:233])[O:305]2)[C@@H:141]([CH2:91][OH:237])[O:308]1

Parent-child relations graph

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