a peptidoglycan tetramer with an L,D cross-link (Enterococcus faecium)

Properties Image MNX_ID MNXM15407 reference metacycM:CPD-12309 formula C218H357N41O84P2*3 global charge -1 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](CCCCNC(=O)C[C@@H]([NH3+])C(N)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(N)=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](CCCCNC(=O)C[C@@H]([NH3+])C(=O)NC(=O)[C@H](CCCCNC(=O)C[C@@H]([NH3+])C(N)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]4[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)C[C@@H]([NH3+])C(N)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(N)=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)CC/C=C(\C)CCC=C(C)C)O[C@@H]4CO)O[C@@H]3CO)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]2NC(C)=O)C(N)=O)C(=O)N[C@H](C)C(=O)[O-])C(N)=O)[C@H]1NC(C)=O MNX internals InChI (mnx) InChI=1/C221H367N41O84P2/c1-105(2)55-45-56-106(3)57-46-58-107(4)59-47-60-108(5)61-48-62-109(6)63-49-64-110(7)65-50-66-111(8)67-51-68-112(9)69-52-70-113(10)71-53-72-114(11)73-54-74-115(12)87-92-326-347(319,320)346-348(321,322)345-221-172(253-136(33)278)188(330-128(25)205(307)240-121(18)201(303)259-142(193(230)295)80-84-158(280)255-146(76-38-42-89-234-162(284)94-138(223)190(227)292)208(310)242-117(14)197(299)244-123(20)212(315)316)184(156(104-270)338-221)344-218-168(249-132(29)274)176(290)180(152(100-266)335-218)340-220-171(252-135(32)277)187(183(155(103-269)337-220)343-216-166(247-130(27)272)174(288)178(324-35)150(98-264)333-216)329-127(24)204(306)239-120(17)200(302)261-144(195(232)297)82-86-160(282)257-148(78-40-44-90-235-163(285)95-139(224)191(228)293)210(312)262-206(308)140(225)96-164(286)236-91-43-39-77-147(209(311)245-124(21)213(317)318)256-159(281)85-81-143(194(231)296)260-198(300)118(15)237-202(304)125(22)327-185-169(250-133(30)275)214(325-36)331-153(101-267)181(185)341-217-167(248-131(28)273)175(289)179(151(99-265)334-217)339-219-170(251-134(31)276)186(182(154(102-268)336-219)342-215-165(246-129(26)271)173(287)177(323-34)149(97-263)332-215)328-126(23)203(305)238-119(16)199(301)258-141(192(229)294)79-83-157(279)254-145(75-37-41-88-233-161(283)93-137(222)189(226)291)207(309)241-116(13)196(298)243-122(19)211(313)314/h55,57,59,61,63,65,67,69,71,73,87,116-128,137-156,165-188,214-221,263-270,287-290H,37-54,56,58,60,62,64,66,68,70,72,74-86,88-104,222-225H2,1-36H3,(H2,226,291)(H2,227,292)(H2,228,293)(H2,229,294)(H2,230,295)(H2,231,296)(H2,232,297)(H,233,283)(H,234,284)(H,235,285)(H,236,286)(H,237,304)(H,238,305)(H,239,306)(H,240,307)(H,241,309)(H,242,310)(H,243,298)(H,244,299)(H,245,311)(H,246,271)(H,247,272)(H,248,273)(H,249,274)(H,250,275)(H,251,276)(H,252,277)(H,253,278)(H,254,279)(H,255,280)(H,256,281)(H,257,282)(H,258,301)(H,259,303)(H,260,300)(H,261,302)(H,313,314)(H,315,316)(H,317,318)(H,319,320)(H,321,322)(H,262,308,312)/b106-57+,107-59+,108-61-,109-63-,110-65-,111-67-,112-69-,113-71-,114-73-,115-87-/t116-,117-,118+,119+,120+,121+,122-,123-,124-,125-,126-,127-,128-,137-,138-,139-,140-,141-,142-,143-,144-,145+,146+,147+,148+,149-,150-,151-,152-,153-,154-,155-,156-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,214-,215+,216+,217+,218+,219+,220+,221-/m1/s1/i34+1,35+1,36+1 SMILES (mnx) [CH3:1][C:105]([CH3:2])=[CH:55][CH2:45][CH2:56]/[C:106]([CH3:3])=[CH:57]/[CH2:46][CH2:58]/[C:107]([CH3:4])=[CH:59]/[CH2:47][CH2:60]/[C:108]([CH3:5])=[CH:61]\[CH2:48][CH2:62]/[C:109]([CH3:6])=[CH:63]\[CH2:49][CH2:64]/[C:110]([CH3:7])=[CH:65]\[CH2:50][CH2:66]/[C:111]([CH3:8])=[CH:67]\[CH2:51][CH2:68]/[C:112]([CH3:9])=[CH:69]\[CH2:52][CH2:70]/[C:113]([CH3:10])=[CH:71]\[CH2:53][CH2:72]/[C:114]([CH3:11])=[CH:73]\[CH2:54][CH2:74]/[C:115]([CH3:12])=[CH:87]\[CH2:92][O:326][P:347]([OH:319])(=[O:320])[O:346][P:348]([OH:321])(=[O:322])[O:345][C@@H:221]1[C@H:172]([N:253]=[C:136]([CH3:33])[OH:278])[C@@H:188]([O:330][C@H:128]([CH3:25])[C:205](=[N:240][C@@H:121]([CH3:18])[C:201](=[N:259][C@H:142]([CH2:80][CH2:84][C:158](=[N:255][C@@H:146]([CH2:76][CH2:38][CH2:42][CH2:89][N:234]=[C:162]([CH2:94][C@H:138]([C:190](=[NH:227])[OH:292])[NH2:223])[OH:284])[C:208](=[N:242][C@H:117]([CH3:14])[C:197](=[N:244][C@H:123]([CH3:20])[C:212](=[O:315])[OH:316])[OH:299])[OH:310])[OH:280])[C:193](=[NH:230])[OH:295])[OH:303])[OH:307])[C@H:184]([O:344][C@H:218]2[C@H:168]([N:249]=[C:132]([CH3:29])[OH:274])[C@@H:176]([OH:290])[C@H:180]([O:340][C@H:220]3[C@H:171]([N:252]=[C:135]([CH3:32])[OH:277])[C@@H:187]([O:329][C@H:127]([CH3:24])[C:204](=[N:239][C@@H:120]([CH3:17])[C:200](=[N:261][C@H:144]([CH2:82][CH2:86][C:160](=[N:257][C@@H:148]([CH2:78][CH2:40][CH2:44][CH2:90][N:235]=[C:163]([CH2:95][C@H:139]([C:191](=[NH:228])[OH:293])[NH2:224])[OH:285])[C:210]([N:262]=[C:206]([C@@H:140]([CH2:96][C:164](=[N:236][CH2:91][CH2:43][CH2:39][CH2:77][C@@H:147]([C:209](=[N:245][C@H:124]([CH3:21])[C:213](=[O:317])[OH:318])[OH:311])[N:256]=[C:159]([CH2:85][CH2:81][C@H:143]([C:194](=[NH:231])[OH:296])[N:260]=[C:198]([C@H:118]([CH3:15])[N:237]=[C:202]([C@@H:125]([CH3:22])[O:327][C@@H:185]4[C@@H:169]([N:250]=[C:133]([CH3:30])[OH:275])[C@H:214]([O:325][13CH3:36])[O:331][C@H:153]([CH2:101][OH:267])[C@H:181]4[O:341][C@H:217]4[C@H:167]([N:248]=[C:131]([CH3:28])[OH:273])[C@@H:175]([OH:289])[C@H:179]([O:339][C@H:219]5[C@H:170]([N:251]=[C:134]([CH3:31])[OH:276])[C@@H:186]([O:328][C@H:126]([CH3:23])[C:203](=[N:238][C@@H:119]([CH3:16])[C:199](=[N:258][C@H:141]([CH2:79][CH2:83][C:157](=[N:254][C@@H:145]([CH2:75][CH2:37][CH2:41][CH2:88][N:233]=[C:161]([CH2:93][C@H:137]([C:189](=[NH:226])[OH:291])[NH2:222])[OH:283])[C:207](=[N:241][C@H:116]([CH3:13])[C:196](=[N:243][C@H:122]([CH3:19])[C:211](=[O:313])[OH:314])[OH:298])[OH:309])[OH:279])[C:192](=[NH:229])[OH:294])[OH:301])[OH:305])[C@H:182]([O:342][C@H:215]6[C@H:165]([N:246]=[C:129]([CH3:26])[OH:271])[C@@H:173]([OH:287])[C@H:177]([O:323][13CH3:34])[C@@H:149]([CH2:97][OH:263])[O:332]6)[C@@H:154]([CH2:102][OH:268])[O:336]5)[C@@H:151]([CH2:99][OH:265])[O:334]4)[OH:304])[OH:300])[OH:281])[OH:286])[NH2:225])[OH:308])=[O:312])[OH:282])[C:195](=[NH:232])[OH:297])[OH:302])[OH:306])[C@H:183]([O:343][C@H:216]4[C@H:166]([N:247]=[C:130]([CH3:27])[OH:272])[C@@H:174]([OH:288])[C@H:178]([O:324][13CH3:35])[C@@H:150]([CH2:98][OH:264])[O:333]4)[C@@H:155]([CH2:103][OH:269])[O:337]3)[C@@H:152]([CH2:100][OH:266])[O:335]2)[C@@H:156]([CH2:104][OH:270])[O:338]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 3 in models (compartimentalized) 0