a peptidoglycan with D,D cross-links (Enterococcus faecium)

Properties Image MNX_ID MNXM15408 reference metacycM:CPD-12311 formula C224H367N43O86P2*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)NC(C)C(=O)N[C@H](CCC(=O)N[C@H](CCCCNC(=O)C[C@@H]([NH3+])C(=O)NC(=O)[C@H](C)NC(=O)[C@@H](CCCCNC(=O)C[C@@H]([NH3+])C(N)=O)NC(=O)CC[C@@H](NC(=O)C(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)NC(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]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(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)NC(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]1NC(C)=O MNX internals InChI (mnx) InChI=1/C227H377N43O86P2/c1-107(2)57-47-58-108(3)59-48-60-109(4)61-49-62-110(5)63-50-64-111(6)65-51-66-112(7)67-52-68-113(8)69-53-70-114(9)71-54-72-115(10)73-55-74-116(11)75-56-76-117(12)89-94-336-357(329,330)356-358(331,332)355-227-176(261-140(35)286)192(340-132(27)211(317)246-124(19)206(312)269-147(198(237)304)83-86-162(288)263-150(78-40-44-91-240-166(292)96-142(229)194(233)300)214(320)248-119(14)201(307)252-127(22)218(325)326)188(160(106-278)348-227)354-224-172(257-136(31)282)180(298)184(156(102-274)345-224)350-226-175(260-139(34)285)191(187(159(105-277)347-226)353-222-170(255-134(29)280)178(296)182(334-37)154(100-272)343-222)339-131(26)210(316)245-123(18)205(311)268-148(199(238)305)84-88-164(290)265-152(80-41-45-92-241-167(293)97-143(230)195(234)301)216(322)250-125(20)207(313)270-212(318)144(231)98-168(294)242-93-46-42-79-151(215(321)249-120(15)202(308)253-128(23)219(327)328)264-163(289)87-82-146(197(236)303)267-204(310)122(17)244-209(315)130(25)338-190-174(259-138(33)284)225(346-158(104-276)186(190)352-221-169(254-133(28)279)177(295)181(333-36)153(99-271)342-221)349-183-155(101-273)344-223(171(179(183)297)256-135(30)281)351-185-157(103-275)341-220(335-38)173(258-137(32)283)189(185)337-129(24)208(314)243-121(16)203(309)266-145(196(235)302)81-85-161(287)262-149(77-39-43-90-239-165(291)95-141(228)193(232)299)213(319)247-118(13)200(306)251-126(21)217(323)324/h57,59,61,63,65,67,69,71,73,75,89,118-132,141-160,169-192,220-227,271-278,295-298H,39-56,58,60,62,64,66,68,70,72,74,76-88,90-106,228-231H2,1-38H3,(H2,232,299)(H2,233,300)(H2,234,301)(H2,235,302)(H2,236,303)(H2,237,304)(H2,238,305)(H,239,291)(H,240,292)(H,241,293)(H,242,294)(H,243,314)(H,244,315)(H,245,316)(H,246,317)(H,247,319)(H,248,320)(H,249,321)(H,250,322)(H,251,306)(H,252,307)(H,253,308)(H,254,279)(H,255,280)(H,256,281)(H,257,282)(H,258,283)(H,259,284)(H,260,285)(H,261,286)(H,262,287)(H,263,288)(H,264,289)(H,265,290)(H,266,309)(H,267,310)(H,268,311)(H,269,312)(H,323,324)(H,325,326)(H,327,328)(H,329,330)(H,331,332)(H,270,313,318)/b108-59+,109-61+,110-63-,111-65-,112-67-,113-69-,114-71-,115-73-,116-75-,117-89-/t118-,119-,120-,121?,122?,123?,124?,125-,126-,127-,128-,129+,130+,131+,132+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159+,160+,169+,170+,171+,172+,173+,174+,175+,176+,177+,178+,179+,180+,181+,182+,183+,184+,185+,186+,187+,188+,189+,190+,191+,192+,220+,221-,222-,223-,224-,225-,226-,227+/m0/s1/i36+1,37+1,38+1 SMILES (mnx) [CH3:1][C:107]([CH3:2])=[CH:57][CH2:47][CH2:58]/[C:108]([CH3:3])=[CH:59]/[CH2:48][CH2:60]/[C:109]([CH3:4])=[CH:61]/[CH2:49][CH2:62]/[C:110]([CH3:5])=[CH:63]\[CH2:50][CH2:64]/[C:111]([CH3:6])=[CH:65]\[CH2:51][CH2:66]/[C:112]([CH3:7])=[CH:67]\[CH2:52][CH2:68]/[C:113]([CH3:8])=[CH:69]\[CH2:53][CH2:70]/[C:114]([CH3:9])=[CH:71]\[CH2:54][CH2:72]/[C:115]([CH3:10])=[CH:73]\[CH2:55][CH2:74]/[C:116]([CH3:11])=[CH:75]\[CH2:56][CH2:76]/[C:117]([CH3:12])=[CH:89]\[CH2:94][O:336][P:357]([OH:329])(=[O:330])[O:356][P:358]([OH:331])(=[O:332])[O:355][C@@H:227]1[C@H:176]([N:261]=[C:140]([CH3:35])[OH:286])[C@@H:192]([O:340][C@H:132]([CH3:27])[C:211](=[N:246][CH:124]([CH3:19])[C:206](=[N:269][C@H:147]([CH2:83][CH2:86][C:162](=[N:263][C@H:150]([CH2:78][CH2:40][CH2:44][CH2:91][N:240]=[C:166]([CH2:96][C@H:142]([C:194](=[NH:233])[OH:300])[NH2:229])[OH:292])[C:214](=[N:248][C@@H:119]([CH3:14])[C:201](=[N:252][C@@H:127]([CH3:22])[C:218](=[O:325])[OH:326])[OH:307])[OH:320])[OH:288])[C:198](=[NH:237])[OH:304])[OH:312])[OH:317])[C@H:188]([O:354][C@H:224]2[C@H:172]([N:257]=[C:136]([CH3:31])[OH:282])[C@@H:180]([OH:298])[C@H:184]([O:350][C@H:226]3[C@H:175]([N:260]=[C:139]([CH3:34])[OH:285])[C@@H:191]([O:339][C@H:131]([CH3:26])[C:210](=[N:245][CH:123]([CH3:18])[C:205](=[N:268][C@H:148]([CH2:84][CH2:88][C:164](=[N:265][C@H:152]([CH2:80][CH2:41][CH2:45][CH2:92][N:241]=[C:167]([CH2:97][C@H:143]([C:195](=[NH:234])[OH:301])[NH2:230])[OH:293])[C:216](=[N:250][C@@H:125]([CH3:20])[C:207](=[N:270][C:212]([C@@H:144]([CH2:98][C:168](=[N:242][CH2:93][CH2:46][CH2:42][CH2:79][C@H:151]([C:215](=[N:249][C@@H:120]([CH3:15])[C:202](=[N:253][C@@H:128]([CH3:23])[C:219](=[O:327])[OH:328])[OH:308])[OH:321])[N:264]=[C:163]([CH2:87][CH2:82][C@H:146]([C:197](=[NH:236])[OH:303])[N:267]=[C:204]([CH:122]([CH3:17])[N:244]=[C:209]([C@@H:130]([CH3:25])[O:338][C@@H:190]4[C@@H:174]([N:259]=[C:138]([CH3:33])[OH:284])[C@H:225]([O:349][C@@H:183]5[C@@H:155]([CH2:101][OH:273])[O:344][C@@H:223]([O:351][C@@H:185]6[C@@H:157]([CH2:103][OH:275])[O:341][C@@H:220]([O:335][13CH3:38])[C@H:173]([N:258]=[C:137]([CH3:32])[OH:283])[C@H:189]6[O:337][C@H:129]([CH3:24])[C:208](=[N:243][CH:121]([CH3:16])[C:203](=[N:266][C@H:145]([CH2:81][CH2:85][C:161](=[N:262][C@H:149]([CH2:77][CH2:39][CH2:43][CH2:90][N:239]=[C:165]([CH2:95][C@H:141]([C:193](=[NH:232])[OH:299])[NH2:228])[OH:291])[C:213](=[N:247][C@@H:118]([CH3:13])[C:200](=[N:251][C@@H:126]([CH3:21])[C:217](=[O:323])[OH:324])[OH:306])[OH:319])[OH:287])[C:196](=[NH:235])[OH:302])[OH:309])[OH:314])[C@H:171]([N:256]=[C:135]([CH3:30])[OH:281])[C@H:179]5[OH:297])[O:346][C@H:158]([CH2:104][OH:276])[C@H:186]4[O:352][C@H:221]4[C@H:169]([N:254]=[C:133]([CH3:28])[OH:279])[C@@H:177]([OH:295])[C@H:181]([O:333][13CH3:36])[C@@H:153]([CH2:99][OH:271])[O:342]4)[OH:315])[OH:310])[OH:289])[OH:294])[NH2:231])=[O:318])[OH:313])[OH:322])[OH:290])[C:199](=[NH:238])[OH:305])[OH:311])[OH:316])[C@H:187]([O:353][C@H:222]4[C@H:170]([N:255]=[C:134]([CH3:29])[OH:280])[C@@H:178]([OH:296])[C@H:182]([O:334][13CH3:37])[C@@H:154]([CH2:100][OH:272])[O:343]4)[C@@H:159]([CH2:105][OH:277])[O:347]3)[C@@H:156]([CH2:102][OH:274])[O:345]2)[C@@H:160]([CH2:106][OH:278])[O:348]1

Parent-child relations graph

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