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glucosyl-galactosyl-glucosyl-inner core oligosaccharide lipid A

PropertiesImage
MNX_IDMNXM738094 Image of MNXM738094
referencemetacycM:CPD0-2261
formulaC163H281N2O89P4
global charge-11
mol weight3816.862
InChIKeyXAGXJFJJOGQDDH-MSWHYDLXSA-C
InChIInChI=1S/C163H292N2O89P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-110(185)230-92(67-61-55-49-43-36-30-24-18-12-5)73-112(187)237-143-114(165-108(183)72-91(66-60-54-48-42-35-29-23-17-11-4)229-109(184)68-62-56-50-44-37-31-25-19-13-6)149(225-85-104-119(192)142(236-111(186)71-90(174)65-59-53-47-41-34-28-22-16-10-3)113(150(233-104)254-258(221,222)223)164-107(182)70-89(173)64-58-52-46-40-33-27-21-15-9-2)235-106(141(143)251-255(212,213)214)87-227-161(158(206)207)76-101(247-163(160(210)211)75-100(118(191)134(248-163)95(177)78-167)246-162(159(208)209)74-93(175)135(138(250-162)97(179)80-169)239-153-128(201)121(194)115(188)88(7)228-153)140(139(249-161)98(180)81-170)242-156-131(204)145(147(252-256(215,216)217)136(240-156)96(178)79-168)245-157-132(205)146(148(253-257(218,219)220)137(241-157)99(181)84-224-152-127(200)124(197)125(198)133(238-152)94(176)77-166)244-155-130(203)144(243-154-129(202)123(196)117(190)103(83-172)232-154)120(193)105(234-155)86-226-151-126(199)122(195)116(189)102(82-171)231-151/h88-106,113-157,166-181,188-205H,8-87H2,1-7H3,(H,164,182)(H,165,183)(H,206,207)(H,208,209)(H,210,211)(H2,212,213,214)(H2,215,216,217)(H2,218,219,220)(H2,221,222,223)/p-11/t88-,89+,90+,91+,92+,93+,94-,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,113+,114+,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-,161+,162+,163+/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]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/C163H292N2O89P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-110(185)230-92(67-61-55-49-43-36-30-24-18-12-5)73-112(187)237-143-114(165-108(183)72-91(66-60-54-48-42-35-29-23-17-11-4)229-109(184)68-62-56-50-44-37-31-25-19-13-6)149(225-85-104-119(192)142(236-111(186)71-90(174)65-59-53-47-41-34-28-22-16-10-3)113(150(233-104)254-258(221,222)223)164-107(182)70-89(173)64-58-52-46-40-33-27-21-15-9-2)235-106(141(143)251-255(212,213)214)87-227-161(158(206)207)76-101(247-163(160(210)211)75-100(118(191)134(248-163)95(177)78-167)246-162(159(208)209)74-93(175)135(138(250-162)97(179)80-169)239-153-128(201)121(194)115(188)88(7)228-153)140(139(249-161)98(180)81-170)242-156-131(204)145(147(252-256(215,216)217)136(240-156)96(178)79-168)245-157-132(205)146(148(253-257(218,219)220)137(241-157)99(181)84-224-152-127(200)124(197)125(198)133(238-152)94(176)77-166)244-155-130(203)144(243-154-129(202)123(196)117(190)103(83-172)232-154)120(193)105(234-155)86-226-151-126(199)122(195)116(189)102(82-171)231-151/h88-106,113-157,166-181,188-205H,8-87H2,1-7H3,(H,164,182)(H,165,183)(H,206,207)(H,208,209)(H,210,211)(H2,212,213,214)(H2,215,216,217)(H2,218,219,220)(H2,221,222,223)/t88-,89+,90+,91+,92+,93+,94-,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,113+,114+,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-,161+,162+,163+/m0/s1 Image of MNXM738094
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:110](=[O:185])[O:230][C@H:92]([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:112](=[O:187])[O:237][C@@H:143]1[C@@H:114]([N:165]=[C:108]([CH2:72][C@@H:91]([CH2:66][CH2:60][CH2:54][CH2:48][CH2:42][CH2:35][CH2:29][CH2:23][CH2:17][CH2:11][CH3:4])[O:229][C:109]([CH2:68][CH2:62][CH2:56][CH2:50][CH2:44][CH2:37][CH2:31][CH2:25][CH2:19][CH2:13][CH3:6])=[O:184])[OH:183])[C@H:149]([O:225][CH2:85][C@@H:104]2[C@@H:119]([OH:192])[C@H:142]([O:236][C:111]([CH2:71][C@@H:90]([CH2:65][CH2:59][CH2:53][CH2:47][CH2:41][CH2:34][CH2:28][CH2:22][CH2:16][CH2:10][CH3:3])[OH:174])=[O:186])[C@@H:113]([N:164]=[C:107]([CH2:70][C@@H:89]([CH2:64][CH2:58][CH2:52][CH2:46][CH2:40][CH2:33][CH2:27][CH2:21][CH2:15][CH2:9][CH3:2])[OH:173])[OH:182])[C@@H:150]([O:254][P:258]([OH:221])([OH:222])=[O:223])[O:233]2)[O:235][C@H:106]([CH2:87][O:227][C@:161]2([C:158](=[O:206])[OH:207])[CH2:76][C@@H:101]([O:247][C@:163]3([C:160](=[O:210])[OH:211])[CH2:75][C@@H:100]([O:246][C@:162]4([C:159](=[O:208])[OH:209])[CH2:74][C@@H:93]([OH:175])[C@@H:135]([O:239][C@H:153]5[C@H:128]([OH:201])[C@H:121]([OH:194])[C@@H:115]([OH:188])[C@H:88]([CH3:7])[O:228]5)[C@@H:138]([C@@H:97]([CH2:80][OH:169])[OH:179])[O:250]4)[C@@H:118]([OH:191])[C@@H:134]([C@@H:95]([CH2:78][OH:167])[OH:177])[O:248]3)[C@@H:140]([O:242][C@@H:156]3[C@@H:131]([OH:204])[C@@H:145]([O:245][C@H:157]4[C@@H:132]([OH:205])[C@@H:146]([O:244][C@H:155]5[C@H:130]([OH:203])[C@@H:144]([O:243][C@H:154]6[C@H:129]([OH:202])[C@@H:123]([OH:196])[C@H:117]([OH:190])[C@@H:103]([CH2:83][OH:172])[O:232]6)[C@H:120]([OH:193])[C@@H:105]([CH2:86][O:226][C@H:151]6[C@H:126]([OH:199])[C@@H:122]([OH:195])[C@@H:116]([OH:189])[C@@H:102]([CH2:82][OH:171])[O:231]6)[O:234]5)[C@H:148]([O:253][P:257]([OH:218])([OH:219])=[O:220])[C@@H:137]([C@@H:99]([CH2:84][O:224][C@@H:152]5[C@@H:127]([OH:200])[C@@H:124]([OH:197])[C@H:125]([OH:198])[C@@H:133]([C@H:94]([CH2:77][OH:166])[OH:176])[O:238]5)[OH:181])[O:241]4)[C@H:147]([O:252][P:256]([OH:215])([OH:216])=[O:217])[C@@H:136]([C@@H:96]([CH2:79][OH:168])[OH:178])[O:240]3)[C@@H:139]([C@@H:98]([CH2:81][OH:170])[OH:180])[O:249]2)[C@H:141]1[O:251][P:255]([OH:212])([OH:213])=[O:214]
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:CPD0-2261
metacycM:CPD0-2261
XAGXJFJJOGQDDH-MSWHYDLXSA-C 		glucosyl-galactosyl-glucosyl-inner core oligosaccharide lipid A

seed.compound:cpd15475
seedM:cpd15475
XAGXJFJJOGQDDH-MSWHYDLXSA-C 		glucosyl-galactosyl-glucosyl-inner core oligosaccharide lipid A
ggagicolipa

seedM:M_cpd15475 		secondary/obsolete/fantasy identifier