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

PropertiesImage
MNX_IDMNXM738096 Image of MNXM738096
referencebiggM:gggagicolipa
formulaC169H295N2O94P4
global charge-7
mol weight3983.035
InChIKeyDJHBKVISRABJNG-UHFFFAOYSA-G
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)75-101(258-169(166(219)220)76-102(257-168(165(217)218)74-94(182)118(196)138(259-168)96(184)78-173)144(142(261-169)99(187)81-176)251-158-132(210)124(202)117(195)89(7)237-158)143(141(260-167)98(186)80-175)252-161-135(213)149(152(263-267(224,225)226)139(249-161)97(185)79-174)255-162-136(214)150(153(264-268(227,228)229)140(250-162)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)119(197)103(82-177)240-156)253-163-151(128(206)121(199)105(84-179)242-163)256-159-133(211)126(204)120(198)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-7
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(=O)([O-])O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(C(=O)[O-])CC(OC3(C(=O)[O-])CC(OC4(C(=O)[O-])CC(O)C(O)C(C(O)CO)O4)C(OC4OC(C)C(O)C(O)C4O)C(C(O)CO)O3)C(OC3OC(C(O)CO)C(OP(=O)([O-])O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(=O)([O-])O)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C5O)C4O)C3O)C(C(O)CO)O2)C1OP(=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)75-101(258-169(166(219)220)76-102(257-168(165(217)218)74-94(182)118(196)138(259-168)96(184)78-173)144(142(261-169)99(187)81-176)251-158-132(210)124(202)117(195)89(7)237-158)143(141(260-167)98(186)80-175)252-161-135(213)149(152(263-267(224,225)226)139(249-161)97(185)79-174)255-162-136(214)150(153(264-268(227,228)229)140(250-162)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)119(197)103(82-177)240-156)253-163-151(128(206)121(199)105(84-179)242-163)256-159-133(211)126(204)120(198)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? Image of MNXM738096
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][CH: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][CH:147]1[CH:116]([N:171]=[C:110]([CH2:72][CH: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])[CH:154]([O:234][CH2:86][CH:106]2[CH:122]([OH:200])[CH:146]([O:246][C:113]([CH2:71][CH: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])[CH:115]([N:170]=[C:109]([CH2:70][CH: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])[CH:155]([O:265][P:269]([OH:230])([OH:231])=[O:232])[O:243]2)[O:245][CH:108]([CH2:88][O:236][C:167]2([C:164](=[O:215])[OH:216])[CH2:75][CH:101]([O:258][C:169]3([C:166](=[O:219])[OH:220])[CH2:76][CH:102]([O:257][C:168]4([C:165](=[O:217])[OH:218])[CH2:74][CH:94]([OH:182])[CH:118]([OH:196])[CH:138]([CH:96]([CH2:78][OH:173])[OH:184])[O:259]4)[CH:144]([O:251][CH:158]4[CH:132]([OH:210])[CH:124]([OH:202])[CH:117]([OH:195])[CH:89]([CH3:7])[O:237]4)[CH:142]([CH:99]([CH2:81][OH:176])[OH:187])[O:261]3)[CH:143]([O:252][CH:161]3[CH:135]([OH:213])[CH:149]([O:255][CH:162]4[CH:136]([OH:214])[CH:150]([O:254][CH:160]5[CH:134]([OH:212])[CH:148]([O:253][CH:163]6[CH:151]([O:256][CH:159]7[CH:133]([OH:211])[CH:126]([OH:204])[CH:120]([OH:198])[CH:104]([CH2:83][OH:178])[O:241]7)[CH:128]([OH:206])[CH:121]([OH:199])[CH:105]([CH2:84][OH:179])[O:242]6)[CH:123]([OH:201])[CH:107]([CH2:87][O:235][CH:156]6[CH:130]([OH:208])[CH:125]([OH:203])[CH:119]([OH:197])[CH:103]([CH2:82][OH:177])[O:240]6)[O:244]5)[CH:153]([O:264][P:268]([OH:227])([OH:228])=[O:229])[CH:140]([CH:100]([CH2:85][O:233][CH:157]5[CH:131]([OH:209])[CH:127]([OH:205])[CH:129]([OH:207])[CH:137]([CH:95]([CH2:77][OH:172])[OH:183])[O:248]5)[OH:188])[O:250]4)[CH:152]([O:263][P:267]([OH:224])([OH:225])=[O:226])[CH:139]([CH:97]([CH2:79][OH:174])[OH:185])[O:249]3)[CH:141]([CH:98]([CH2:80][OH:175])[OH:186])[O:260]2)[CH: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)3
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

bigg.metabolite:gggagicolipa
biggM:gggagicolipa
DJHBKVISRABJNG-UHFFFAOYSA-G
Glucosyl-glucosyl-galactosyl-glucosyl-inner core oligosaccharide lipid A

vmhM:gggagicolipa
vmhmetabolite:gggagicolipa
DJHBKVISRABJNG-UHFFFAOYSA-C
glucosyl-glucosyl-galactosyl-glucosyl-inner core oligosaccharide lipid A

biggM:M_gggagicolipa
vmhM:M_gggagicolipa
secondary/obsolete/fantasy identifier