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(E. coli O16 antigen)4-core oligosaccharide-lipid A

PropertiesImage
MNX_IDMNXM1372382 Image of MNXM1372382
referencemetacycM:CPD0-2249
formulaC298H502N6O189P4
global charge-10
mol weight7317.043
InChIKeyVQHTZKNFCMWDCM-KGSGWLJYSA-D
InChIInChI=1S/C298H512N6O189P4/c1-19-25-31-37-43-49-50-56-62-68-74-80-164(343)442-130(78-72-66-60-54-47-41-35-29-23-5)84-166(345)462-247-172(304-162(341)83-129(77-71-65-59-53-46-40-34-28-22-4)441-163(342)79-73-67-61-55-48-42-36-30-24-6)266(421-108-158-189(362)242(461-165(344)82-128(328)76-70-64-58-52-45-39-33-27-21-3)171(270(453-158)493-497(416,417)418)303-161(340)81-127(327)75-69-63-57-51-44-38-32-26-20-2)460-160(241(247)490-494(407,408)409)114-432-297(295(403)404)86-142(487-298(296(405)406)85-131(329)177(350)236(488-298)137(335)92-310)240(239(489-297)139(337)94-312)471-285-228(401)253(259(491-495(410,411)412)237(469-285)138(336)93-311)482-286-229(402)254(260(492-496(413,414)415)238(470-286)141(339)102-420-276-216(389)205(378)208(381)230(463-276)132(330)87-305)481-284-227(400)248(194(367)159(459-284)113-426-275-215(388)199(372)182(355)147(99-317)447-275)476-290-255(207(380)183(356)148(100-318)448-290)486-283-222(395)204(377)185(358)150(458-283)103-427-277-217(390)206(379)209(382)235(465-277)140(338)101-419-265-167(299-119(11)319)243(190(363)154(449-265)109-422-271-211(384)195(368)178(351)143(95-313)443-271)472-291-261(437-123(15)323)249(173(346)115(7)433-291)478-280-219(392)201(374)186(359)151(455-280)105-429-287-256(224(397)232(466-287)134(332)89-307)484-268-169(301-121(13)321)245(192(365)156(451-268)111-424-273-213(386)197(370)180(353)145(97-315)445-273)474-293-263(439-125(17)325)251(175(348)117(9)435-293)480-282-221(394)203(376)188(361)153(457-282)107-431-289-258(226(399)234(468-289)136(334)91-309)485-269-170(302-122(14)322)246(193(366)157(452-269)112-425-274-214(387)198(371)181(354)146(98-316)446-274)475-294-264(440-126(18)326)252(176(349)118(10)436-294)479-281-220(393)202(375)187(360)152(456-281)106-430-288-257(225(398)233(467-288)135(333)90-308)483-267-168(300-120(12)320)244(191(364)155(450-267)110-423-272-212(385)196(369)179(352)144(96-314)444-272)473-292-262(438-124(16)324)250(174(347)116(8)434-292)477-279-218(391)200(373)184(357)149(454-279)104-428-278-223(396)210(383)231(464-278)133(331)88-306/h115-118,127-160,167-294,305-318,327-339,346-402H,19-114H2,1-18H3,(H,299,319)(H,300,320)(H,301,321)(H,302,322)(H,303,340)(H,304,341)(H,403,404)(H,405,406)(H2,407,408,409)(H2,410,411,412)(H2,413,414,415)(H2,416,417,418)/p-10/t115-,116-,117-,118-,127-,128-,129-,130-,131-,132+,133+,134+,135+,136+,137-,138+,139-,140+,141-,142-,143+,144+,145+,146+,147-,148-,149+,150-,151+,152+,153+,154+,155+,156+,157+,158-,159-,160-,167+,168+,169+,170+,171-,172-,173-,174-,175-,176-,177-,178+,179+,180+,181+,182+,183-,184+,185+,186+,187+,188+,189-,190+,191+,192+,193+,194-,195-,196-,197-,198-,199+,200-,201-,202-,203-,204+,205+,206+,207+,208+,209+,210+,211+,212+,213+,214+,215-,216+,217+,218+,219+,220+,221+,222-,223+,224-,225-,226-,227-,228+,229+,230-,231-,232-,233-,234-,235?,236-,237-,238-,239-,240-,241-,242-,243+,244+,245+,246+,247-,248+,249+,250+,251+,252+,253-,254-,255-,256+,257+,258+,259-,260-,261+,262+,263+,264+,265+,266-,267+,268+,269+,270-,271-,272-,273-,274-,275+,276+,277+,278+,279+,280+,281+,282+,283-,284-,285-,286+,287+,288+,289+,290-,291-,292-,293-,294-,297-,298-/m1/s1
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO[C@H]7OC([C@@H](O)CO[C@H]8O[C@@H](CO[C@@H]9O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]9O)[C@H](O)[C@@H](O[C@H]9O[C@H](C)[C@@H](O)[C@H](O[C@@H]%10O[C@@H](CO[C@H]%11O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]%11O[C@@H]%11O[C@@H](CO[C@@H]%12O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]%12O)[C@H](O)[C@@H](O[C@H]%12O[C@H](C)[C@@H](O)[C@H](O[C@@H]%13O[C@@H](CO[C@H]%14O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]%14O[C@@H]%14O[C@@H](CO[C@@H]%15O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]%15O)[C@H](O)[C@@H](O[C@H]%15O[C@H](C)[C@@H](O)[C@H](O[C@@H]%16O[C@@H](CO[C@H]%17O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]%17O[C@@H]%17O[C@@H](CO[C@@H]%18O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]%18O)[C@H](O)[C@@H](O[C@H]%18O[C@H](C)[C@@H](O)[C@H](O[C@@H]%19O[C@@H](CO[C@H]%20O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]%20O)[C@H](O)[C@@H](O)[C@@H]%19O)[C@@H]%18OC(C)=O)[C@@H]%17NC(C)=O)[C@H](O)[C@@H](O)[C@@H]%16O)[C@@H]%15OC(C)=O)[C@@H]%14NC(C)=O)[C@H](O)[C@@H](O)[C@@H]%13O)[C@@H]%12OC(C)=O)[C@@H]%11NC(C)=O)[C@H](O)[C@@H](O)[C@@H]%10O)[C@@H]9OC(C)=O)[C@@H]8NC(C)=O)[C@@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]([C@H](O)CO)O2)[C@H]1OP(=O)([O-])[O-]
MNX internals
InChI (mnx)InChI=1/C298H512N6O189P4/c1-19-25-31-37-43-49-50-56-62-68-74-80-164(343)442-130(78-72-66-60-54-47-41-35-29-23-5)84-166(345)462-247-172(304-162(341)83-129(77-71-65-59-53-46-40-34-28-22-4)441-163(342)79-73-67-61-55-48-42-36-30-24-6)266(421-108-158-189(362)242(461-165(344)82-128(328)76-70-64-58-52-45-39-33-27-21-3)171(270(453-158)493-497(416,417)418)303-161(340)81-127(327)75-69-63-57-51-44-38-32-26-20-2)460-160(241(247)490-494(407,408)409)114-432-297(295(403)404)86-142(487-298(296(405)406)85-131(329)177(350)236(488-298)137(335)92-310)240(239(489-297)139(337)94-312)471-285-228(401)253(259(491-495(410,411)412)237(469-285)138(336)93-311)482-286-229(402)254(260(492-496(413,414)415)238(470-286)141(339)102-420-276-216(389)205(378)208(381)230(463-276)132(330)87-305)481-284-227(400)248(194(367)159(459-284)113-426-275-215(388)199(372)182(355)147(99-317)447-275)476-290-255(207(380)183(356)148(100-318)448-290)486-283-222(395)204(377)185(358)150(458-283)103-427-277-217(390)206(379)209(382)235(465-277)140(338)101-419-265-167(299-119(11)319)243(190(363)154(449-265)109-422-271-211(384)195(368)178(351)143(95-313)443-271)472-291-261(437-123(15)323)249(173(346)115(7)433-291)478-280-219(392)201(374)186(359)151(455-280)105-429-287-256(224(397)232(466-287)134(332)89-307)484-268-169(301-121(13)321)245(192(365)156(451-268)111-424-273-213(386)197(370)180(353)145(97-315)445-273)474-293-263(439-125(17)325)251(175(348)117(9)435-293)480-282-221(394)203(376)188(361)153(457-282)107-431-289-258(226(399)234(468-289)136(334)91-309)485-269-170(302-122(14)322)246(193(366)157(452-269)112-425-274-214(387)198(371)181(354)146(98-316)446-274)475-294-264(440-126(18)326)252(176(349)118(10)436-294)479-281-220(393)202(375)187(360)152(456-281)106-430-288-257(225(398)233(467-288)135(333)90-308)483-267-168(300-120(12)320)244(191(364)155(450-267)110-423-272-212(385)196(369)179(352)144(96-314)444-272)473-292-262(438-124(16)324)250(174(347)116(8)434-292)477-279-218(391)200(373)184(357)149(454-279)104-428-278-223(396)210(383)231(464-278)133(331)88-306/h115-118,127-160,167-294,305-318,327-339,346-402H,19-114H2,1-18H3,(H,299,319)(H,300,320)(H,301,321)(H,302,322)(H,303,340)(H,304,341)(H,403,404)(H,405,406)(H2,407,408,409)(H2,410,411,412)(H2,413,414,415)(H2,416,417,418)/t115-,116-,117-,118-,127-,128-,129-,130-,131-,132+,133+,134+,135+,136+,137-,138+,139-,140+,141-,142-,143+,144+,145+,146+,147-,148-,149+,150-,151+,152+,153+,154+,155+,156+,157+,158-,159-,160-,167+,168+,169+,170+,171-,172-,173-,174-,175-,176-,177-,178+,179+,180+,181+,182+,183-,184+,185+,186+,187+,188+,189-,190+,191+,192+,193+,194-,195-,196-,197-,198-,199+,200-,201-,202-,203-,204+,205+,206+,207+,208+,209+,210+,211+,212+,213+,214+,215-,216+,217+,218+,219+,220+,221+,222-,223+,224-,225-,226-,227-,228+,229+,230-,231-,232-,233-,234-,235?,236-,237-,238-,239-,240-,241-,242-,243+,244+,245+,246+,247-,248+,249+,250+,251+,252+,253-,254-,255-,256+,257+,258+,259-,260-,261+,262+,263+,264+,265+,266-,267+,268+,269+,270-,271-,272-,273-,274-,275+,276+,277+,278+,279+,280+,281+,282+,283-,284-,285-,286+,287+,288+,289+,290-,291-,292-,293-,294-,297-,298-/m1/s1 Image of MNXM1372382
SMILES (mnx)[CH3:1][CH2:19][CH2:25][CH2:31][CH2:37][CH2:43][CH2:49][CH2:50][CH2:56][CH2:62][CH2:68][CH2:74][CH2:80][C:164](=[O:343])[O:442][C@H:130]([CH2:78][CH2:72][CH2:66][CH2:60][CH2:54][CH2:47][CH2:41][CH2:35][CH2:29][CH2:23][CH3:5])[CH2:84][C:166](=[O:345])[O:462][C@@H:247]1[C@@H:172]([N:304]=[C:162]([CH2:83][C@@H:129]([CH2:77][CH2:71][CH2:65][CH2:59][CH2:53][CH2:46][CH2:40][CH2:34][CH2:28][CH2:22][CH3:4])[O:441][C:163]([CH2:79][CH2:73][CH2:67][CH2:61][CH2:55][CH2:48][CH2:42][CH2:36][CH2:30][CH2:24][CH3:6])=[O:342])[OH:341])[C@H:266]([O:421][CH2:108][C@@H:158]2[C@@H:189]([OH:362])[C@H:242]([O:461][C:165]([CH2:82][C@@H:128]([CH2:76][CH2:70][CH2:64][CH2:58][CH2:52][CH2:45][CH2:39][CH2:33][CH2:27][CH2:21][CH3:3])[OH:328])=[O:344])[C@@H:171]([N:303]=[C:161]([CH2:81][C@@H:127]([CH2:75][CH2:69][CH2:63][CH2:57][CH2:51][CH2:44][CH2:38][CH2:32][CH2:26][CH2:20][CH3:2])[OH:327])[OH:340])[C@@H:270]([O:493][P:497]([OH:416])([OH:417])=[O:418])[O:453]2)[O:460][C@H:160]([CH2:114][O:432][C@:297]2([C:295](=[O:403])[OH:404])[CH2:86][C@@H:142]([O:487][C@:298]3([C:296](=[O:405])[OH:406])[CH2:85][C@@H:131]([OH:329])[C@@H:177]([OH:350])[C@@H:236]([C@@H:137]([CH2:92][OH:310])[OH:335])[O:488]3)[C@@H:240]([O:471][C@@H:285]3[C@@H:228]([OH:401])[C@@H:253]([O:482][C@H:286]4[C@@H:229]([OH:402])[C@@H:254]([O:481][C@@H:284]5[C@H:227]([OH:400])[C@@H:248]([O:476][C@@H:290]6[C@H:255]([O:486][C@@H:283]7[C@H:222]([OH:395])[C@@H:204]([OH:377])[C@@H:185]([OH:358])[C@@H:150]([CH2:103][O:427][C@@H:277]8[C@@H:217]([OH:390])[C@@H:206]([OH:379])[C@H:209]([OH:382])[CH:235]([C@H:140]([CH2:101][O:419][C@@H:265]9[C@@H:167]([N:299]=[C:119]([CH3:11])[OH:319])[C@H:243]([O:472][C@@H:291]%10[C@@H:261]([O:437][C:123]([CH3:15])=[O:323])[C@@H:249]([O:478][C@H:280]%11[C@@H:219]([OH:392])[C@H:201]([OH:374])[C@@H:186]([OH:359])[C@H:151]([CH2:105][O:429][C@@H:287]%12[C@@H:256]([O:484][C@H:268]%13[C@@H:169]([N:301]=[C:121]([CH3:13])[OH:321])[C@H:245]([O:474][C@@H:293]%14[C@@H:263]([O:439][C:125]([CH3:17])=[O:325])[C@@H:251]([O:480][C@H:282]%15[C@@H:221]([OH:394])[C@H:203]([OH:376])[C@@H:188]([OH:361])[C@H:153]([CH2:107][O:431][C@@H:289]%16[C@@H:258]([O:485][C@H:269]%17[C@@H:170]([N:302]=[C:122]([CH3:14])[OH:322])[C@H:246]([O:475][C@@H:294]%18[C@@H:264]([O:440][C:126]([CH3:18])=[O:326])[C@@H:252]([O:479][C@H:281]%19[C@@H:220]([OH:393])[C@H:202]([OH:375])[C@@H:187]([OH:360])[C@H:152]([CH2:106][O:430][C@@H:288]%20[C@@H:257]([O:483][C@H:267]%21[C@@H:168]([N:300]=[C:120]([CH3:12])[OH:320])[C@H:244]([O:473][C@@H:292]%22[C@@H:262]([O:438][C:124]([CH3:16])=[O:324])[C@@H:250]([O:477][C@H:279]%23[C@@H:218]([OH:391])[C@H:200]([OH:373])[C@@H:184]([OH:357])[C@H:149]([CH2:104][O:428][C@@H:278]%24[C@@H:223]([OH:396])[C@H:210]([OH:383])[C@@H:231]([C@H:133]([CH2:88][OH:306])[OH:331])[O:464]%24)[O:454]%23)[C@H:174]([OH:347])[C@@H:116]([CH3:8])[O:434]%22)[C@@H:191]([OH:364])[C@H:155]([CH2:110][O:423][C@H:272]%22[C@@H:212]([OH:385])[C@H:196]([OH:369])[C@@H:179]([OH:352])[C@H:144]([CH2:96][OH:314])[O:444]%22)[O:450]%21)[C@H:225]([OH:398])[C@@H:233]([C@H:135]([CH2:90][OH:308])[OH:333])[O:467]%20)[O:456]%19)[C@H:176]([OH:349])[C@@H:118]([CH3:10])[O:436]%18)[C@@H:193]([OH:366])[C@H:157]([CH2:112][O:425][C@H:274]%18[C@@H:214]([OH:387])[C@H:198]([OH:371])[C@@H:181]([OH:354])[C@H:146]([CH2:98][OH:316])[O:446]%18)[O:452]%17)[C@H:226]([OH:399])[C@@H:234]([C@H:136]([CH2:91][OH:309])[OH:334])[O:468]%16)[O:457]%15)[C@H:175]([OH:348])[C@@H:117]([CH3:9])[O:435]%14)[C@@H:192]([OH:365])[C@H:156]([CH2:111][O:424][C@H:273]%14[C@@H:213]([OH:386])[C@H:197]([OH:370])[C@@H:180]([OH:353])[C@H:145]([CH2:97][OH:315])[O:445]%14)[O:451]%13)[C@H:224]([OH:397])[C@@H:232]([C@H:134]([CH2:89][OH:307])[OH:332])[O:466]%12)[O:455]%11)[C@H:173]([OH:346])[C@@H:115]([CH3:7])[O:433]%10)[C@@H:190]([OH:363])[C@H:154]([CH2:109][O:422][C@H:271]%10[C@@H:211]([OH:384])[C@H:195]([OH:368])[C@@H:178]([OH:351])[C@H:143]([CH2:95][OH:313])[O:443]%10)[O:449]9)[OH:338])[O:465]8)[O:458]7)[C@@H:207]([OH:380])[C@H:183]([OH:356])[C@@H:148]([CH2:100][OH:318])[O:448]6)[C@H:194]([OH:367])[C@@H:159]([CH2:113][O:426][C@@H:275]6[C@H:215]([OH:388])[C@@H:199]([OH:372])[C@@H:182]([OH:355])[C@@H:147]([CH2:99][OH:317])[O:447]6)[O:459]5)[C@H:260]([O:492][P:496]([OH:413])([OH:414])=[O:415])[C@@H:238]([C@@H:141]([CH2:102][O:420][C@@H:276]5[C@@H:216]([OH:389])[C@@H:205]([OH:378])[C@H:208]([OH:381])[C@@H:230]([C@H:132]([CH2:87][OH:305])[OH:330])[O:463]5)[OH:339])[O:470]4)[C@H:259]([O:491][P:495]([OH:410])([OH:411])=[O:412])[C@@H:237]([C@H:138]([CH2:93][OH:311])[OH:336])[O:469]3)[C@@H:239]([C@@H:139]([CH2:94][OH:312])[OH:337])[O:489]2)[C@H:241]1[O:490][P:494]([OH:407])([OH:408])=[O:409]
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

metacyc.compound:CPD0-2249
metacycM:CPD0-2249
VQHTZKNFCMWDCM-KGSGWLJYSA-D 		(E. coli O16 antigen)4-core oligosaccharide-lipid A

seed.compound:cpd15518
seedM:cpd15518
VQHTZKNFCMWDCM-KGSGWLJYSA-D 		(O16 antigen)x4 core oligosaccharide lipid A
(E. coli O16 antigen)4-core oligosaccharide-lipid A
o16a4colipa

seedM:M_cpd15518 		secondary/obsolete/fantasy identifier