a peptidoglycan with D,D cross-link (S. aureus)

Properties Image MNX_ID MNXM15409 reference metacycM:CPD-12230 formula C248H402N55O98P2*3 global charge -2 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)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])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](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](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)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]1NC(C)=O MNX internals InChI (mnx) InChI=1/C251H413N55O98P2/c1-123(2)57-47-58-124(3)59-48-60-125(4)61-49-62-126(5)63-50-64-127(6)65-51-66-128(7)67-52-68-129(8)69-53-70-130(9)71-54-72-131(10)73-55-74-132(11)75-56-76-133(12)89-94-384-405(377,378)404-406(379,380)403-251-204(298-156(35)322)220(388-148(27)236(366)283-141(20)232(362)306-160(224(258)354)84-88-176(326)302-164(240(370)287-137(16)228(358)290-144(23)243(375)376)80-41-45-92-261-182(332)100-268-189(339)107-275-193(343)111-272-186(336)104-265-179(329)97-254)216(172(122-314)396-251)402-248-200(294-152(31)318)208(350)212(168(118-310)393-248)398-250-203(297-155(34)321)219(215(171(121-313)395-250)401-246-198(292-150(29)316)206(348)210(382-37)166(116-308)391-246)387-147(26)234(364)281-139(18)230(360)304-157(221(255)351)81-85-173(323)299-161(77-39-43-90-259-180(330)98-266-187(337)105-273-191(341)109-270-184(334)102-263-177(327)95-252)237(367)284-134(13)225(355)279-114-196(346)278-113-195(345)277-112-194(344)276-108-190(340)269-101-183(333)262-93-46-42-79-163(239(369)286-136(15)227(357)289-143(22)242(373)374)301-175(325)87-83-159(223(257)353)305-231(361)140(19)282-235(365)146(25)386-218-202(296-154(33)320)249(394-170(120-312)214(218)400-245-197(291-149(28)315)205(347)209(381-36)165(115-307)390-245)397-211-167(117-309)392-247(199(207(211)349)293-151(30)317)399-213-169(119-311)389-244(383-38)201(295-153(32)319)217(213)385-145(24)233(363)280-138(17)229(359)303-158(222(256)352)82-86-174(324)300-162(238(368)285-135(14)226(356)288-142(21)241(371)372)78-40-44-91-260-181(331)99-267-188(338)106-274-192(342)110-271-185(335)103-264-178(328)96-253/h57,59,61,63,65,67,69,71,73,75,89,134-148,157-172,197-220,244-251,307-314,347-350H,39-56,58,60,62,64,66,68,70,72,74,76-88,90-122,252-254H2,1-38H3,(H2,255,351)(H2,256,352)(H2,257,353)(H2,258,354)(H,259,330)(H,260,331)(H,261,332)(H,262,333)(H,263,327)(H,264,328)(H,265,329)(H,266,337)(H,267,338)(H,268,339)(H,269,340)(H,270,334)(H,271,335)(H,272,336)(H,273,341)(H,274,342)(H,275,343)(H,276,344)(H,277,345)(H,278,346)(H,279,355)(H,280,363)(H,281,364)(H,282,365)(H,283,366)(H,284,367)(H,285,368)(H,286,369)(H,287,370)(H,288,356)(H,289,357)(H,290,358)(H,291,315)(H,292,316)(H,293,317)(H,294,318)(H,295,319)(H,296,320)(H,297,321)(H,298,322)(H,299,323)(H,300,324)(H,301,325)(H,302,326)(H,303,359)(H,304,360)(H,305,361)(H,306,362)(H,371,372)(H,373,374)(H,375,376)(H,377,378)(H,379,380)/b124-59+,125-61+,126-63-,127-65-,128-67-,129-69-,130-71-,131-73-,132-75-,133-89-/t134-,135-,136-,137-,138+,139+,140+,141+,142-,143-,144-,145-,146-,147-,148-,157-,158-,159-,160-,161+,162+,163+,164+,165-,166-,167-,168-,169-,170-,171-,172-,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,209-,210-,211-,212-,213-,214-,215-,216-,217-,218-,219-,220-,244-,245+,246+,247+,248+,249+,250+,251-/m1/s1/i36+1,37+1,38+1 SMILES (mnx) [CH3:1][C:123]([CH3:2])=[CH:57][CH2:47][CH2:58]/[C:124]([CH3:3])=[CH:59]/[CH2:48][CH2:60]/[C:125]([CH3:4])=[CH:61]/[CH2:49][CH2:62]/[C:126]([CH3:5])=[CH:63]\[CH2:50][CH2:64]/[C:127]([CH3:6])=[CH:65]\[CH2:51][CH2:66]/[C:128]([CH3:7])=[CH:67]\[CH2:52][CH2:68]/[C:129]([CH3:8])=[CH:69]\[CH2:53][CH2:70]/[C:130]([CH3:9])=[CH:71]\[CH2:54][CH2:72]/[C:131]([CH3:10])=[CH:73]\[CH2:55][CH2:74]/[C:132]([CH3:11])=[CH:75]\[CH2:56][CH2:76]/[C:133]([CH3:12])=[CH:89]\[CH2:94][O:384][P:405]([OH:377])(=[O:378])[O:404][P:406]([OH:379])(=[O:380])[O:403][C@@H:251]1[C@H:204]([N:298]=[C:156]([CH3:35])[OH:322])[C@@H:220]([O:388][C@H:148]([CH3:27])[C:236](=[N:283][C@@H:141]([CH3:20])[C:232](=[N:306][C@H:160]([CH2:84][CH2:88][C:176](=[N:302][C@@H:164]([CH2:80][CH2:41][CH2:45][CH2:92][N:261]=[C:182]([CH2:100][N:268]=[C:189]([CH2:107][N:275]=[C:193]([CH2:111][N:272]=[C:186]([CH2:104][N:265]=[C:179]([CH2:97][NH2:254])[OH:329])[OH:336])[OH:343])[OH:339])[OH:332])[C:240](=[N:287][C@H:137]([CH3:16])[C:228](=[N:290][C@H:144]([CH3:23])[C:243](=[O:375])[OH:376])[OH:358])[OH:370])[OH:326])[C:224](=[NH:258])[OH:354])[OH:362])[OH:366])[C@H:216]([O:402][C@H:248]2[C@H:200]([N:294]=[C:152]([CH3:31])[OH:318])[C@@H:208]([OH:350])[C@H:212]([O:398][C@H:250]3[C@H:203]([N:297]=[C:155]([CH3:34])[OH:321])[C@@H:219]([O:387][C@H:147]([CH3:26])[C:234](=[N:281][C@@H:139]([CH3:18])[C:230](=[N:304][C@H:157]([CH2:81][CH2:85][C:173](=[N:299][C@@H:161]([CH2:77][CH2:39][CH2:43][CH2:90][N:259]=[C:180]([CH2:98][N:266]=[C:187]([CH2:105][N:273]=[C:191]([CH2:109][N:270]=[C:184]([CH2:102][N:263]=[C:177]([CH2:95][NH2:252])[OH:327])[OH:334])[OH:341])[OH:337])[OH:330])[C:237](=[N:284][C@H:134]([CH3:13])[C:225](=[N:279][CH2:114][C:196](=[N:278][CH2:113][C:195](=[N:277][CH2:112][C:194](=[N:276][CH2:108][C:190](=[N:269][CH2:101][C:183](=[N:262][CH2:93][CH2:46][CH2:42][CH2:79][C@@H:163]([C:239](=[N:286][C@H:136]([CH3:15])[C:227](=[N:289][C@H:143]([CH3:22])[C:242](=[O:373])[OH:374])[OH:357])[OH:369])[N:301]=[C:175]([CH2:87][CH2:83][C@H:159]([C:223](=[NH:257])[OH:353])[N:305]=[C:231]([C@H:140]([CH3:19])[N:282]=[C:235]([C@@H:146]([CH3:25])[O:386][C@@H:218]4[C@@H:202]([N:296]=[C:154]([CH3:33])[OH:320])[C@H:249]([O:397][C@@H:211]5[C@@H:167]([CH2:117][OH:309])[O:392][C@@H:247]([O:399][C@@H:213]6[C@@H:169]([CH2:119][OH:311])[O:389][C@@H:244]([O:383][13CH3:38])[C@H:201]([N:295]=[C:153]([CH3:32])[OH:319])[C@H:217]6[O:385][C@H:145]([CH3:24])[C:233](=[N:280][C@@H:138]([CH3:17])[C:229](=[N:303][C@H:158]([CH2:82][CH2:86][C:174](=[N:300][C@@H:162]([CH2:78][CH2:40][CH2:44][CH2:91][N:260]=[C:181]([CH2:99][N:267]=[C:188]([CH2:106][N:274]=[C:192]([CH2:110][N:271]=[C:185]([CH2:103][N:264]=[C:178]([CH2:96][NH2:253])[OH:328])[OH:335])[OH:342])[OH:338])[OH:331])[C:238](=[N:285][C@H:135]([CH3:14])[C:226](=[N:288][C@H:142]([CH3:21])[C:241](=[O:371])[OH:372])[OH:356])[OH:368])[OH:324])[C:222](=[NH:256])[OH:352])[OH:359])[OH:363])[C@H:199]([N:293]=[C:151]([CH3:30])[OH:317])[C@H:207]5[OH:349])[O:394][C@H:170]([CH2:120][OH:312])[C@H:214]4[O:400][C@H:245]4[C@H:197]([N:291]=[C:149]([CH3:28])[OH:315])[C@@H:205]([OH:347])[C@H:209]([O:381][13CH3:36])[C@@H:165]([CH2:115][OH:307])[O:390]4)[OH:365])[OH:361])[OH:325])[OH:333])[OH:340])[OH:344])[OH:345])[OH:346])[OH:355])[OH:367])[OH:323])[C:221](=[NH:255])[OH:351])[OH:360])[OH:364])[C@H:215]([O:401][C@H:246]4[C@H:198]([N:292]=[C:150]([CH3:29])[OH:316])[C@@H:206]([OH:348])[C@H:210]([O:382][13CH3:37])[C@@H:166]([CH2:116][OH:308])[O:391]4)[C@@H:171]([CH2:121][OH:313])[O:395]3)[C@@H:168]([CH2:118][OH:310])[O:393]2)[C@@H:172]([CH2:122][OH:314])[O:396]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 4 in models (compartimentalized) 0