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glucosyl-glucosyl-galactosyl-glucosyl-inner core oligosaccharide lipid A

PropertiesImage
MNX_IDMNXM738097 Image of MNXM738097
referencemetacycM:CPD0-2259
formulaC169H291N2O94P4
global charge-11
mol weight3979.003
InChIKeyUEXAUCWUYXEMND-VPWIFIFJSA-C
InChIInChI=1S/C169H302N2O94P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-112(192)239-93(67-61-55-49-43-36-30-24-18-12-5)73-114(194)247-147-116(171-110(190)72-92(66-60-54-48-42-35-29-23-17-11-4)238-111(191)68-62-56-50-44-37-31-25-19-13-6)154(234-86-106-122(200)146(246-113(193)71-91(181)65-59-53-47-41-34-28-22-16-10-3)115(155(243-106)265-269(230,231)232)170-109(189)70-90(180)64-58-52-46-40-33-27-21-15-9-2)245-108(145(147)262-266(221,222)223)88-236-167(164(215)216)76-102(258-169(166(219)220)75-101(121(199)138(259-169)96(184)78-173)257-168(165(217)218)74-94(182)139(142(261-168)98(186)80-175)249-158-132(210)124(202)117(195)89(7)237-158)144(143(260-167)99(187)81-176)252-161-135(213)149(152(263-267(224,225)226)140(250-161)97(185)79-174)255-162-136(214)150(153(264-268(227,228)229)141(251-162)100(188)85-233-157-131(209)127(205)129(207)137(248-157)95(183)77-172)254-160-134(212)148(123(201)107(244-160)87-235-156-130(208)125(203)118(196)103(82-177)240-156)253-163-151(128(206)120(198)105(84-179)242-163)256-159-133(211)126(204)119(197)104(83-178)241-159/h89-108,115-163,172-188,195-214H,8-88H2,1-7H3,(H,170,189)(H,171,190)(H,215,216)(H,217,218)(H,219,220)(H2,221,222,223)(H2,224,225,226)(H2,227,228,229)(H2,230,231,232)/p-11/t89-,90+,91+,92+,93+,94+,95-,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,115+,116+,117-,118-,119+,120+,121+,122+,123+,124+,125-,126-,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-,161+,162-,163-,167+,168+,169+/m0/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@]4(C(=O)[O-])C[C@@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([C@H](O)CO)O4)[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](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/C169H302N2O94P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-112(192)239-93(67-61-55-49-43-36-30-24-18-12-5)73-114(194)247-147-116(171-110(190)72-92(66-60-54-48-42-35-29-23-17-11-4)238-111(191)68-62-56-50-44-37-31-25-19-13-6)154(234-86-106-122(200)146(246-113(193)71-91(181)65-59-53-47-41-34-28-22-16-10-3)115(155(243-106)265-269(230,231)232)170-109(189)70-90(180)64-58-52-46-40-33-27-21-15-9-2)245-108(145(147)262-266(221,222)223)88-236-167(164(215)216)76-102(258-169(166(219)220)75-101(121(199)138(259-169)96(184)78-173)257-168(165(217)218)74-94(182)139(142(261-168)98(186)80-175)249-158-132(210)124(202)117(195)89(7)237-158)144(143(260-167)99(187)81-176)252-161-135(213)149(152(263-267(224,225)226)140(250-161)97(185)79-174)255-162-136(214)150(153(264-268(227,228)229)141(251-162)100(188)85-233-157-131(209)127(205)129(207)137(248-157)95(183)77-172)254-160-134(212)148(123(201)107(244-160)87-235-156-130(208)125(203)118(196)103(82-177)240-156)253-163-151(128(206)120(198)105(84-179)242-163)256-159-133(211)126(204)119(197)104(83-178)241-159/h89-108,115-163,172-188,195-214H,8-88H2,1-7H3,(H,170,189)(H,171,190)(H,215,216)(H,217,218)(H,219,220)(H2,221,222,223)(H2,224,225,226)(H2,227,228,229)(H2,230,231,232)/t89-,90+,91+,92+,93+,94+,95-,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,115+,116+,117-,118-,119+,120+,121+,122+,123+,124+,125-,126-,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-,161+,162-,163-,167+,168+,169+/m0/s1 Image of MNXM738097
SMILES (mnx)[CH3:1][CH2:8][CH2:14][CH2:20][CH2:26][CH2:32][CH2:38][CH2:39][CH2:45][CH2:51][CH2:57][CH2:63][CH2:69][C:112](=[O:192])[O:239][C@H:93]([CH2:67][CH2:61][CH2:55][CH2:49][CH2:43][CH2:36][CH2:30][CH2:24][CH2:18][CH2:12][CH3:5])[CH2:73][C:114](=[O:194])[O:247][C@@H:147]1[C@@H:116]([N:171]=[C:110]([CH2:72][C@@H:92]([CH2:66][CH2:60][CH2:54][CH2:48][CH2:42][CH2:35][CH2:29][CH2:23][CH2:17][CH2:11][CH3:4])[O:238][C:111]([CH2:68][CH2:62][CH2:56][CH2:50][CH2:44][CH2:37][CH2:31][CH2:25][CH2:19][CH2:13][CH3:6])=[O:191])[OH:190])[C@H:154]([O:234][CH2:86][C@@H:106]2[C@@H:122]([OH:200])[C@H:146]([O:246][C:113]([CH2:71][C@@H:91]([CH2:65][CH2:59][CH2:53][CH2:47][CH2:41][CH2:34][CH2:28][CH2:22][CH2:16][CH2:10][CH3:3])[OH:181])=[O:193])[C@@H:115]([N:170]=[C:109]([CH2:70][C@@H:90]([CH2:64][CH2:58][CH2:52][CH2:46][CH2:40][CH2:33][CH2:27][CH2:21][CH2:15][CH2:9][CH3:2])[OH:180])[OH:189])[C@@H:155]([O:265][P:269]([OH:230])([OH:231])=[O:232])[O:243]2)[O:245][C@H:108]([CH2:88][O:236][C@:167]2([C:164](=[O:215])[OH:216])[CH2:76][C@@H:102]([O:258][C@:169]3([C:166](=[O:219])[OH:220])[CH2:75][C@@H:101]([O:257][C@:168]4([C:165](=[O:217])[OH:218])[CH2:74][C@@H:94]([OH:182])[C@@H:139]([O:249][C@H:158]5[C@H:132]([OH:210])[C@H:124]([OH:202])[C@@H:117]([OH:195])[C@H:89]([CH3:7])[O:237]5)[C@@H:142]([C@@H:98]([CH2:80][OH:175])[OH:186])[O:261]4)[C@@H:121]([OH:199])[C@@H:138]([C@@H:96]([CH2:78][OH:173])[OH:184])[O:259]3)[C@@H:144]([O:252][C@@H:161]3[C@@H:135]([OH:213])[C@@H:149]([O:255][C@H:162]4[C@@H:136]([OH:214])[C@@H:150]([O:254][C@H:160]5[C@H:134]([OH:212])[C@@H:148]([O:253][C@H:163]6[C@H:151]([O:256][C@H:159]7[C@H:133]([OH:211])[C@@H:126]([OH:204])[C@H:119]([OH:197])[C@@H:104]([CH2:83][OH:178])[O:241]7)[C@@H:128]([OH:206])[C@H:120]([OH:198])[C@@H:105]([CH2:84][OH:179])[O:242]6)[C@H:123]([OH:201])[C@@H:107]([CH2:87][O:235][C@H:156]6[C@H:130]([OH:208])[C@@H:125]([OH:203])[C@@H:118]([OH:196])[C@@H:103]([CH2:82][OH:177])[O:240]6)[O:244]5)[C@H:153]([O:264][P:268]([OH:227])([OH:228])=[O:229])[C@@H:141]([C@@H:100]([CH2:85][O:233][C@@H:157]5[C@@H:131]([OH:209])[C@@H:127]([OH:205])[C@H:129]([OH:207])[C@@H:137]([C@H:95]([CH2:77][OH:172])[OH:183])[O:248]5)[OH:188])[O:251]4)[C@H:152]([O:263][P:267]([OH:224])([OH:225])=[O:226])[C@@H:140]([C@@H:97]([CH2:79][OH:174])[OH:185])[O:250]3)[C@@H:143]([C@@H:99]([CH2:81][OH:176])[OH:187])[O:260]2)[C@H:145]1[O:262][P:266]([OH:221])([OH:222])=[O:223]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

metacyc.compound:CPD0-2259
metacycM:CPD0-2259
UEXAUCWUYXEMND-VPWIFIFJSA-C 		glucosyl-glucosyl-galactosyl-glucosyl-inner core oligosaccharide lipid A

seed.compound:cpd15477
seedM:cpd15477
UEXAUCWUYXEMND-VPWIFIFJSA-C 		glucosyl-glucosyl-galactosyl-glucosyl-inner core oligosaccharide lipid A
gggagicolipa

seedM:M_cpd15477 		secondary/obsolete/fantasy identifier