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hepta-acylated core oligosaccharide lipid A

PropertiesImage
MNX_IDMNXM11799 Image of MNXM11799
referencemetacycM:CPD0-2264
formulaC192H333N2O101P4
global charge-11
mol weight4409.585
InChIKeyVQLWGPMXDVGIPI-NACBSPIASA-C
InChIInChI=1S/C192H344N2O101P4/c1-9-16-23-30-37-44-46-47-49-56-63-69-76-83-128(214)266-107(79-72-65-58-51-40-33-26-19-12-4)86-126(212)193-133-168(275-131(217)85-106(203)78-71-64-57-50-39-32-25-18-11-3)140(224)123(271-177(133)295-299(257,258)259)102-261-176-134(194-127(213)87-108(80-73-66-59-52-41-34-27-20-13-5)267-129(215)82-75-68-61-54-43-36-29-22-15-7)169(276-132(218)88-109(81-74-67-60-53-42-35-28-21-14-6)268-130(216)84-77-70-62-55-48-45-38-31-24-17-10-2)167(292-296(248,249)250)125(274-176)104-264-190(187(242)243)91-119(288-192(189(246)247)90-118(139(223)160(289-192)113(207)94-197)287-191(188(244)245)89-110(204)161(164(291-191)115(209)96-199)279-181-153(237)142(226)135(219)105(8)265-181)166(165(290-190)116(210)97-200)282-184-156(240)171(174(293-297(251,252)253)162(280-184)114(208)95-198)285-185-157(241)172(175(294-298(254,255)256)163(281-185)117(211)100-260-179-151(235)145(229)148(232)158(277-179)111(205)92-195)284-183-155(239)170(141(225)124(273-183)103-262-178-150(234)143(227)136(220)120(98-201)269-178)283-186-173(147(231)137(221)121(99-202)270-186)286-182-154(238)144(228)138(222)122(272-182)101-263-180-152(236)146(230)149(233)159(278-180)112(206)93-196/h105-125,133-186,195-211,219-241H,9-104H2,1-8H3,(H,193,212)(H,194,213)(H,242,243)(H,244,245)(H,246,247)(H2,248,249,250)(H2,251,252,253)(H2,254,255,256)(H2,257,258,259)/p-11/t105-,106+,107+,108+,109+,110+,111-,112-,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,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+,164+,165+,166+,167+,168+,169+,170-,171+,172+,173+,174+,175+,176+,177+,178+,179-,180-,181-,182-,183-,184+,185-,186-,190+,191+,192+/m0/s1
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[C@@H]2O[C@H](CO[C@]3(C(=O)[O-])C[C@@H](O[C@]4(C(=O)[O-])C[C@@H](O[C@]5(C(=O)[O-])C[C@@H](O)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H]([C@H](O)CO)O5)[C@@H](O)[C@@H]([C@H](O)CO)O4)[C@@H](O[C@H]4O[C@H]([C@H](O)CO)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@@H]5O[C@H]([C@H](O)CO[C@H]6O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO[C@H]8OC([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]([C@H](O)CO)O3)[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
MNX internals
InChI (mnx)InChI=1/C192H344N2O101P4/c1-9-16-23-30-37-44-46-47-49-56-63-69-76-83-128(214)266-107(79-72-65-58-51-40-33-26-19-12-4)86-126(212)193-133-168(275-131(217)85-106(203)78-71-64-57-50-39-32-25-18-11-3)140(224)123(271-177(133)295-299(257,258)259)102-261-176-134(194-127(213)87-108(80-73-66-59-52-41-34-27-20-13-5)267-129(215)82-75-68-61-54-43-36-29-22-15-7)169(276-132(218)88-109(81-74-67-60-53-42-35-28-21-14-6)268-130(216)84-77-70-62-55-48-45-38-31-24-17-10-2)167(292-296(248,249)250)125(274-176)104-264-190(187(242)243)91-119(288-192(189(246)247)90-118(139(223)160(289-192)113(207)94-197)287-191(188(244)245)89-110(204)161(164(291-191)115(209)96-199)279-181-153(237)142(226)135(219)105(8)265-181)166(165(290-190)116(210)97-200)282-184-156(240)171(174(293-297(251,252)253)162(280-184)114(208)95-198)285-185-157(241)172(175(294-298(254,255)256)163(281-185)117(211)100-260-179-151(235)145(229)148(232)158(277-179)111(205)92-195)284-183-155(239)170(141(225)124(273-183)103-262-178-150(234)143(227)136(220)120(98-201)269-178)283-186-173(147(231)137(221)121(99-202)270-186)286-182-154(238)144(228)138(222)122(272-182)101-263-180-152(236)146(230)149(233)159(278-180)112(206)93-196/h105-125,133-186,195-211,219-241H,9-104H2,1-8H3,(H,193,212)(H,194,213)(H,242,243)(H,244,245)(H,246,247)(H2,248,249,250)(H2,251,252,253)(H2,254,255,256)(H2,257,258,259)/t105-,106+,107+,108+,109+,110+,111-,112-,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,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+,164+,165+,166+,167+,168+,169+,170-,171+,172+,173+,174+,175+,176+,177+,178+,179-,180-,181-,182-,183-,184+,185-,186-,190+,191+,192+/m0/s1 Image of MNXM11799
SMILES (mnx)[CH3:1][CH2:9][CH2:16][CH2:23][CH2:30][CH2:37][CH2:44][CH2:46][CH2:47][CH2:49][CH2:56][CH2:63][CH2:69][CH2:76][CH2:83][C:128](=[O:214])[O:266][C@H:107]([CH2:79][CH2:72][CH2:65][CH2:58][CH2:51][CH2:40][CH2:33][CH2:26][CH2:19][CH2:12][CH3:4])[CH2:86][C:126](=[N:193][C@@H:133]1[C@@H:168]([O:275][C:131]([CH2:85][C@@H:106]([CH2:78][CH2:71][CH2:64][CH2:57][CH2:50][CH2:39][CH2:32][CH2:25][CH2:18][CH2:11][CH3:3])[OH:203])=[O:217])[C@H:140]([OH:224])[C@@H:123]([CH2:102][O:261][C@H:176]2[C@H:134]([N:194]=[C:127]([CH2:87][C@@H:108]([CH2:80][CH2:73][CH2:66][CH2:59][CH2:52][CH2:41][CH2:34][CH2:27][CH2:20][CH2:13][CH3:5])[O:267][C:129]([CH2:82][CH2:75][CH2:68][CH2:61][CH2:54][CH2:43][CH2:36][CH2:29][CH2:22][CH2:15][CH3:7])=[O:215])[OH:213])[C@@H:169]([O:276][C:132]([CH2:88][C@@H:109]([CH2:81][CH2:74][CH2:67][CH2:60][CH2:53][CH2:42][CH2:35][CH2:28][CH2:21][CH2:14][CH3:6])[O:268][C:130]([CH2:84][CH2:77][CH2:70][CH2:62][CH2:55][CH2:48][CH2:45][CH2:38][CH2:31][CH2:24][CH2:17][CH2:10][CH3:2])=[O:216])=[O:218])[C@H:167]([O:292][P:296]([OH:248])([OH:249])=[O:250])[C@@H:125]([CH2:104][O:264][C@:190]3([C:187](=[O:242])[OH:243])[CH2:91][C@@H:119]([O:288][C@:192]4([C:189](=[O:246])[OH:247])[CH2:90][C@@H:118]([O:287][C@:191]5([C:188](=[O:244])[OH:245])[CH2:89][C@@H:110]([OH:204])[C@@H:161]([O:279][C@H:181]6[C@H:153]([OH:237])[C@H:142]([OH:226])[C@@H:135]([OH:219])[C@H:105]([CH3:8])[O:265]6)[C@@H:164]([C@@H:115]([CH2:96][OH:199])[OH:209])[O:291]5)[C@@H:139]([OH:223])[C@@H:160]([C@@H:113]([CH2:94][OH:197])[OH:207])[O:289]4)[C@@H:166]([O:282][C@@H:184]4[C@@H:156]([OH:240])[C@@H:171]([O:285][C@H:185]5[C@@H:157]([OH:241])[C@@H:172]([O:284][C@H:183]6[C@H:155]([OH:239])[C@@H:170]([O:283][C@H:186]7[C@H:173]([O:286][C@H:182]8[C@H:154]([OH:238])[C@@H:144]([OH:228])[C@H:138]([OH:222])[C@@H:122]([CH2:101][O:263][C@@H:180]9[C@@H:152]([OH:236])[C@@H:146]([OH:230])[C@H:149]([OH:233])[CH:159]([C@H:112]([CH2:93][OH:196])[OH:206])[O:278]9)[O:272]8)[C@@H:147]([OH:231])[C@H:137]([OH:221])[C@@H:121]([CH2:99][OH:202])[O:270]7)[C@H:141]([OH:225])[C@@H:124]([CH2:103][O:262][C@H:178]7[C@H:150]([OH:234])[C@@H:143]([OH:227])[C@@H:136]([OH:220])[C@@H:120]([CH2:98][OH:201])[O:269]7)[O:273]6)[C@H:175]([O:294][P:298]([OH:254])([OH:255])=[O:256])[C@@H:163]([C@@H:117]([CH2:100][O:260][C@@H:179]6[C@@H:151]([OH:235])[C@@H:145]([OH:229])[C@H:148]([OH:232])[C@@H:158]([C@H:111]([CH2:92][OH:195])[OH:205])[O:277]6)[OH:211])[O:281]5)[C@H:174]([O:293][P:297]([OH:251])([OH:252])=[O:253])[C@@H:162]([C@@H:114]([CH2:95][OH:198])[OH:208])[O:280]4)[C@@H:165]([C@@H:116]([CH2:97][OH:200])[OH:210])[O:290]3)[O:274]2)[O:271][C@@H:177]1[O:295][P:299]([OH:257])([OH:258])=[O:259])[OH:212]
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:CPD0-2264
metacycM:CPD0-2264
VQLWGPMXDVGIPI-NACBSPIASA-C 		hepta-acylated core oligosaccharide lipid A

bigg.metabolite:hacolipa
biggM:hacolipa
VQLWGPMXDVGIPI-NACBSPIASA-C 		Hepta-acylated core oligosaccharide lipid A (E. coli)

seed.compound:cpd15482
seedM:cpd15482
VQLWGPMXDVGIPI-NACBSPIASA-C 		hepta-acylated core oligosaccharide lipid A
hacolipa

biggM:M_hacolipa
seedM:M_cpd15482 		secondary/obsolete/fantasy identifier