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a peptidoglycan with D,D cross-links (meso-diaminopimelate containing)

PropertiesImage
MNX_IDMNXM15411 Image of MNXM15411
referenceseedM:cpd23318
formulaC267H421N31O96P4
global charge-12
mol weight5725.322
InChIKeyDTMSLMOHTHSZJF-NBEMDSPVSA-B
InChIInChI=1S/C267H433N31O96P4/c1-140(2)72-48-74-142(5)76-50-78-144(7)80-52-82-146(9)84-54-86-148(11)88-56-90-150(13)92-58-94-152(15)96-60-98-154(17)100-62-102-156(19)104-64-106-158(21)108-66-110-160(23)128-130-371-395(363,364)393-397(367,368)391-266-215(288-183(46)313)231(375-175(38)243(335)273-167(30)238(330)297-194(257(357)358)121-125-206(316)291-189(116-69-113-186(269)253(349)350)246(338)276-163(26)234(326)280-171(34)250(343)344)227(203(138-305)383-266)389-262-211(284-179(42)309)221(323)223(199(134-301)379-262)386-265-214(287-182(45)312)230(226(202(137-304)382-265)388-261-210(283-178(41)308)220(322)218(320)198(133-300)378-261)374-174(37)242(334)272-166(29)237(329)296-195(258(359)360)122-126-207(317)292-190(117-70-114-187(270)254(351)352)247(339)278-169(32)240(332)294-192(255(353)354)119-71-118-191(248(340)277-164(27)235(327)281-172(35)251(345)346)293-208(318)127-123-196(259(361)362)298-239(331)168(31)274-244(336)176(39)376-232-216(289-184(47)314)267(392-398(369,370)394-396(365,366)372-131-129-161(24)111-67-109-159(22)107-65-105-157(20)103-63-101-155(18)99-61-97-153(16)95-59-93-151(14)91-57-89-149(12)87-55-85-147(10)83-53-81-145(8)79-51-77-143(6)75-49-73-141(3)4)384-204(139-306)228(232)390-263-212(285-180(43)310)222(324)224(200(135-302)380-263)385-264-213(286-181(44)311)229(225(201(136-303)381-264)387-260-209(282-177(40)307)219(321)217(319)197(132-299)377-260)373-173(36)241(333)271-165(28)236(328)295-193(256(355)356)120-124-205(315)290-188(115-68-112-185(268)252(347)348)245(337)275-162(25)233(325)279-170(33)249(341)342/h72-73,76-77,80-81,84-85,88-89,92-93,96-97,100-101,104-105,108-109,128-129,162-176,185-204,209-232,260-267,299-306,319-324H,48-71,74-75,78-79,82-83,86-87,90-91,94-95,98-99,102-103,106-107,110-127,130-139,268-270H2,1-47H3,(H,271,333)(H,272,334)(H,273,335)(H,274,336)(H,275,337)(H,276,338)(H,277,340)(H,278,339)(H,279,325)(H,280,326)(H,281,327)(H,282,307)(H,283,308)(H,284,309)(H,285,310)(H,286,311)(H,287,312)(H,288,313)(H,289,314)(H,290,315)(H,291,316)(H,292,317)(H,293,318)(H,294,332)(H,295,328)(H,296,329)(H,297,330)(H,298,331)(H,341,342)(H,343,344)(H,345,346)(H,347,348)(H,349,350)(H,351,352)(H,353,354)(H,355,356)(H,357,358)(H,359,360)(H,361,362)(H,363,364)(H,365,366)(H,367,368)(H,369,370)/p-12/b142-76+,143-77+,144-80+,145-81+,146-84-,147-85+,148-88-,149-89-,150-92-,151-93-,152-96-,153-97-,154-100-,155-101-,156-104-,157-105-,158-108-,159-109-,160-128-,161-129-/t162-,163-,164-,165+,166+,167+,168+,169-,170-,171-,172-,173-,174-,175-,176-,185-,186-,187-,188+,189+,190+,191+,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,209-,210-,211-,212-,213-,214-,215-,216-,217-,218-,219-,220-,221-,222-,223-,224-,225-,226-,227-,228-,229-,230-,231-,232-,260-,261+,262+,263+,264-,265-,266-,267-/m1/s1
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2[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)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)CC/C=C(\C)CCC=C(C)C)O[C@@H]2CO)O[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](O)[C@H]3NC(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)N[C@H](CCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]3[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](CO)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(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)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])C(=O)[O-])[C@H]2NC(C)=O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C267H433N31O96P4/c1-140(2)72-48-74-142(5)76-50-78-144(7)80-52-82-146(9)84-54-86-148(11)88-56-90-150(13)92-58-94-152(15)96-60-98-154(17)100-62-102-156(19)104-64-106-158(21)108-66-110-160(23)128-130-371-395(363,364)393-397(367,368)391-266-215(288-183(46)313)231(375-175(38)243(335)273-167(30)238(330)297-194(257(357)358)121-125-206(316)291-189(116-69-113-186(269)253(349)350)246(338)276-163(26)234(326)280-171(34)250(343)344)227(203(138-305)383-266)389-262-211(284-179(42)309)221(323)223(199(134-301)379-262)386-265-214(287-182(45)312)230(226(202(137-304)382-265)388-261-210(283-178(41)308)220(322)218(320)198(133-300)378-261)374-174(37)242(334)272-166(29)237(329)296-195(258(359)360)122-126-207(317)292-190(117-70-114-187(270)254(351)352)247(339)278-169(32)240(332)294-192(255(353)354)119-71-118-191(248(340)277-164(27)235(327)281-172(35)251(345)346)293-208(318)127-123-196(259(361)362)298-239(331)168(31)274-244(336)176(39)376-232-216(289-184(47)314)267(392-398(369,370)394-396(365,366)372-131-129-161(24)111-67-109-159(22)107-65-105-157(20)103-63-101-155(18)99-61-97-153(16)95-59-93-151(14)91-57-89-149(12)87-55-85-147(10)83-53-81-145(8)79-51-77-143(6)75-49-73-141(3)4)384-204(139-306)228(232)390-263-212(285-180(43)310)222(324)224(200(135-302)380-263)385-264-213(286-181(44)311)229(225(201(136-303)381-264)387-260-209(282-177(40)307)219(321)217(319)197(132-299)377-260)373-173(36)241(333)271-165(28)236(328)295-193(256(355)356)120-124-205(315)290-188(115-68-112-185(268)252(347)348)245(337)275-162(25)233(325)279-170(33)249(341)342/h72-73,76-77,80-81,84-85,88-89,92-93,96-97,100-101,104-105,108-109,128-129,162-176,185-204,209-232,260-267,299-306,319-324H,48-71,74-75,78-79,82-83,86-87,90-91,94-95,98-99,102-103,106-107,110-127,130-139,268-270H2,1-47H3,(H,271,333)(H,272,334)(H,273,335)(H,274,336)(H,275,337)(H,276,338)(H,277,340)(H,278,339)(H,279,325)(H,280,326)(H,281,327)(H,282,307)(H,283,308)(H,284,309)(H,285,310)(H,286,311)(H,287,312)(H,288,313)(H,289,314)(H,290,315)(H,291,316)(H,292,317)(H,293,318)(H,294,332)(H,295,328)(H,296,329)(H,297,330)(H,298,331)(H,341,342)(H,343,344)(H,345,346)(H,347,348)(H,349,350)(H,351,352)(H,353,354)(H,355,356)(H,357,358)(H,359,360)(H,361,362)(H,363,364)(H,365,366)(H,367,368)(H,369,370)/b142-76+,143-77+,144-80+,145-81+,146-84-,147-85+,148-88-,149-89-,150-92-,151-93-,152-96-,153-97-,154-100-,155-101-,156-104-,157-105-,158-108-,159-109-,160-128-,161-129-/t162-,163-,164-,165+,166+,167+,168+,169-,170-,171-,172-,173-,174-,175-,176-,185-,186-,187-,188+,189+,190+,191+,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,209-,210-,211-,212-,213-,214-,215-,216-,217-,218-,219-,220-,221-,222-,223-,224-,225-,226-,227-,228-,229-,230-,231-,232-,260-,261+,262+,263+,264-,265-,266-,267-/m1/s1 Image of MNXM15411
SMILES (mnx)[CH3:1][C:140]([CH3:2])=[CH:72][CH2:48][CH2:74]/[C:142]([CH3:5])=[CH:76]/[CH2:50][CH2:78]/[C:144]([CH3:7])=[CH:80]/[CH2:52][CH2:82]/[C:146]([CH3:9])=[CH:84]\[CH2:54][CH2:86]/[C:148]([CH3:11])=[CH:88]\[CH2:56][CH2:90]/[C:150]([CH3:13])=[CH:92]\[CH2:58][CH2:94]/[C:152]([CH3:15])=[CH:96]\[CH2:60][CH2:98]/[C:154]([CH3:17])=[CH:100]\[CH2:62][CH2:102]/[C:156]([CH3:19])=[CH:104]\[CH2:64][CH2:106]/[C:158]([CH3:21])=[CH:108]\[CH2:66][CH2:110]/[C:160]([CH3:23])=[CH:128]\[CH2:130][O:371][P:395]([OH:363])(=[O:364])[O:393][P:397]([OH:367])(=[O:368])[O:391][C@@H:266]1[C@H:215]([N:288]=[C:183]([CH3:46])[OH:313])[C@@H:231]([O:375][C@H:175]([CH3:38])[C:243](=[N:273][C@@H:167]([CH3:30])[C:238](=[N:297][C@H:194]([CH2:121][CH2:125][C:206](=[N:291][C@@H:189]([CH2:116][CH2:69][CH2:113][C@H:186]([C:253](=[O:349])[OH:350])[NH2:269])[C:246](=[N:276][C@H:163]([CH3:26])[C:234](=[N:280][C@H:171]([CH3:34])[C:250](=[O:343])[OH:344])[OH:326])[OH:338])[OH:316])[C:257](=[O:357])[OH:358])[OH:330])[OH:335])[C@H:227]([O:389][C@H:262]2[C@H:211]([N:284]=[C:179]([CH3:42])[OH:309])[C@@H:221]([OH:323])[C@H:223]([O:386][C@@H:265]3[C@H:214]([N:287]=[C:182]([CH3:45])[OH:312])[C@@H:230]([O:374][C@H:174]([CH3:37])[C:242](=[N:272][C@@H:166]([CH3:29])[C:237](=[N:296][C@H:195]([CH2:122][CH2:126][C:207](=[N:292][C@@H:190]([CH2:117][CH2:70][CH2:114][C@H:187]([C:254](=[O:351])[OH:352])[NH2:270])[C:247](=[N:278][C@H:169]([CH3:32])[C:240](=[N:294][C@H:192]([CH2:119][CH2:71][CH2:118][C@@H:191]([C:248](=[N:277][C@H:164]([CH3:27])[C:235](=[N:281][C@H:172]([CH3:35])[C:251](=[O:345])[OH:346])[OH:327])[OH:340])[N:293]=[C:208]([CH2:127][CH2:123][C@H:196]([C:259](=[O:361])[OH:362])[N:298]=[C:239]([C@H:168]([CH3:31])[N:274]=[C:244]([C@@H:176]([CH3:39])[O:376][C@@H:232]4[C@@H:216]([N:289]=[C:184]([CH3:47])[OH:314])[C@@H:267]([O:392][P:398]([OH:369])(=[O:370])[O:394][P:396]([OH:365])(=[O:366])[O:372][CH2:131]/[CH:129]=[C:161](/[CH3:24])[CH2:111][CH2:67]/[CH:109]=[C:159](/[CH3:22])[CH2:107][CH2:65]/[CH:105]=[C:157](/[CH3:20])[CH2:103][CH2:63]/[CH:101]=[C:155](/[CH3:18])[CH2:99][CH2:61]/[CH:97]=[C:153](/[CH3:16])[CH2:95][CH2:59]/[CH:93]=[C:151](/[CH3:14])[CH2:91][CH2:57]/[CH:89]=[C:149](/[CH3:12])[CH2:87][CH2:55]/[CH:85]=[C:147](\[CH3:10])[CH2:83][CH2:53]/[CH:81]=[C:145](\[CH3:8])[CH2:79][CH2:51]/[CH:77]=[C:143](\[CH3:6])[CH2:75][CH2:49][CH:73]=[C:141]([CH3:3])[CH3:4])[O:384][C@H:204]([CH2:139][OH:306])[C@H:228]4[O:390][C@H:263]4[C@H:212]([N:285]=[C:180]([CH3:43])[OH:310])[C@@H:222]([OH:324])[C@H:224]([O:385][C@@H:264]5[C@H:213]([N:286]=[C:181]([CH3:44])[OH:311])[C@@H:229]([O:373][C@H:173]([CH3:36])[C:241](=[N:271][C@@H:165]([CH3:28])[C:236](=[N:295][C@H:193]([CH2:120][CH2:124][C:205](=[N:290][C@@H:188]([CH2:115][CH2:68][CH2:112][C@H:185]([C:252](=[O:347])[OH:348])[NH2:268])[C:245](=[N:275][C@H:162]([CH3:25])[C:233](=[N:279][C@H:170]([CH3:33])[C:249](=[O:341])[OH:342])[OH:325])[OH:337])[OH:315])[C:256](=[O:355])[OH:356])[OH:328])[OH:333])[C@H:225]([O:387][C@@H:260]6[C@H:209]([N:282]=[C:177]([CH3:40])[OH:307])[C@@H:219]([OH:321])[C@H:217]([OH:319])[C@@H:197]([CH2:132][OH:299])[O:377]6)[C@@H:201]([CH2:136][OH:303])[O:381]5)[C@@H:200]([CH2:135][OH:302])[O:380]4)[OH:336])[OH:331])[OH:318])[C:255](=[O:353])[OH:354])[OH:332])[OH:339])[OH:317])[C:258](=[O:359])[OH:360])[OH:329])[OH:334])[C@H:226]([O:388][C@H:261]4[C@H:210]([N:283]=[C:178]([CH3:41])[OH:308])[C@@H:220]([OH:322])[C@H:218]([OH:320])[C@@H:198]([CH2:133][OH:300])[O:378]4)[C@@H:202]([CH2:137][OH:304])[O:382]3)[C@@H:199]([CH2:134][OH:301])[O:379]2)[C@@H:203]([CH2:138][OH:305])[O:383]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

seed.compound:cpd23318
seedM:cpd23318
DTMSLMOHTHSZJF-NBEMDSPVSA-B 		a peptidoglycan with D,D cross-links (meso-diaminopimelate containing)

seedM:M_cpd23318 		secondary/obsolete/fantasy identifier