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4-amino-4-deoxy-L-arabinose modified core oligosaccharide lipid A

PropertiesImage
MNX_IDMNXM735043 Image of MNXM735043
referencemetacycM:CPD0-2293
formulaC167H293N3O92P4
global charge-8
mol weight3939.006
InChIKeyBIMZBRJXERRTKJ-IXLZYMIMSA-F
InChIInChI=1S/C167H301N3O92P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-110(190)237-91(66-60-54-48-42-35-29-23-17-11-5)72-112(192)245-146-114(170-108(188)71-90(65-59-53-47-41-34-28-22-16-10-4)236-109(189)67-61-55-49-43-36-30-24-18-12-6)153(232-85-104-120(198)145(244-111(191)70-89(179)64-58-52-46-40-33-27-21-15-9-3)113(154(240-104)261-265(225,226)227)169-107(187)69-88(178)63-57-51-45-39-32-26-20-14-8-2)243-106(144(146)260-266(228,229)262-158-129(207)115(193)92(168)82-230-158)87-235-166(164(215)216)74-100(255-167(165(217)218)73-93(180)116(194)139(256-167)96(183)77-173)143(142(257-166)98(185)79-175)250-161-135(213)148(151(258-263(219,220)221)140(248-161)97(184)78-174)253-162-136(214)149(152(259-264(222,223)224)141(249-162)99(186)83-231-156-131(209)124(202)127(205)137(246-156)94(181)75-171)252-160-134(212)147(121(199)105(242-160)86-233-155-130(208)122(200)117(195)101(80-176)238-155)251-163-150(126(204)118(196)102(81-177)239-163)254-159-133(211)123(201)119(197)103(241-159)84-234-157-132(210)125(203)128(206)138(247-157)95(182)76-172/h88-106,113-163,171-186,193-214H,7-87,168H2,1-6H3,(H,169,187)(H,170,188)(H,215,216)(H,217,218)(H,228,229)(H2,219,220,221)(H2,222,223,224)(H2,225,226,227)/p-8/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+,158-,159-,160-,161-,162+,163-,166-,167-/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](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[C@H]1OC[C@H]([NH3+])[C@H](O)[C@H]1O
MNX internals
InChI (mnx)InChI=1/C167H301N3O92P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-110(190)237-91(66-60-54-48-42-35-29-23-17-11-5)72-112(192)245-146-114(170-108(188)71-90(65-59-53-47-41-34-28-22-16-10-4)236-109(189)67-61-55-49-43-36-30-24-18-12-6)153(232-85-104-120(198)145(244-111(191)70-89(179)64-58-52-46-40-33-27-21-15-9-3)113(154(240-104)261-265(225,226)227)169-107(187)69-88(178)63-57-51-45-39-32-26-20-14-8-2)243-106(144(146)260-266(228,229)262-158-129(207)115(193)92(168)82-230-158)87-235-166(164(215)216)74-100(255-167(165(217)218)73-93(180)116(194)139(256-167)96(183)77-173)143(142(257-166)98(185)79-175)250-161-135(213)148(151(258-263(219,220)221)140(248-161)97(184)78-174)253-162-136(214)149(152(259-264(222,223)224)141(249-162)99(186)83-231-156-131(209)124(202)127(205)137(246-156)94(181)75-171)252-160-134(212)147(121(199)105(242-160)86-233-155-130(208)122(200)117(195)101(80-176)238-155)251-163-150(126(204)118(196)102(81-177)239-163)254-159-133(211)123(201)119(197)103(241-159)84-234-157-132(210)125(203)128(206)138(247-157)95(182)76-172/h88-106,113-163,171-186,193-214H,7-87,168H2,1-6H3,(H,169,187)(H,170,188)(H,215,216)(H,217,218)(H,228,229)(H2,219,220,221)(H2,222,223,224)(H2,225,226,227)/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+,158-,159-,160-,161-,162+,163-,166-,167-/m1/s1 Image of MNXM735043
SMILES (mnx)[CH3:1][CH2:7][CH2:13][CH2:19][CH2:25][CH2:31][CH2:37][CH2:38][CH2:44][CH2:50][CH2:56][CH2:62][CH2:68][C:110](=[O:190])[O:237][C@H:91]([CH2:66][CH2:60][CH2:54][CH2:48][CH2:42][CH2:35][CH2:29][CH2:23][CH2:17][CH2:11][CH3:5])[CH2:72][C:112](=[O:192])[O:245][C@@H:146]1[C@@H:114]([N:170]=[C:108]([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][CH3:4])[O:236][C:109]([CH2:67][CH2:61][CH2:55][CH2:49][CH2:43][CH2:36][CH2:30][CH2:24][CH2:18][CH2:12][CH3:6])=[O:189])[OH:188])[C@H:153]([O:232][CH2:85][C@@H:104]2[C@@H:120]([OH:198])[C@H:145]([O:244][C:111]([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][CH3:3])[OH:179])=[O:191])[C@@H:113]([N:169]=[C:107]([CH2:69][C@@H:88]([CH2:63][CH2:57][CH2:51][CH2:45][CH2:39][CH2:32][CH2:26][CH2:20][CH2:14][CH2:8][CH3:2])[OH:178])[OH:187])[C@@H:154]([O:261][P:265]([OH:225])([OH:226])=[O:227])[O:240]2)[O:243][C@H:106]([CH2:87][O:235][C@:166]2([C:164](=[O:215])[OH:216])[CH2:74][C@@H:100]([O:255][C@:167]3([C:165](=[O:217])[OH:218])[CH2:73][C@@H:93]([OH:180])[C@@H:116]([OH:194])[C@@H:139]([C@@H:96]([CH2:77][OH:173])[OH:183])[O:256]3)[C@@H:143]([O:250][C@@H:161]3[C@@H:135]([OH:213])[C@@H:148]([O:253][C@H:162]4[C@@H:136]([OH:214])[C@@H:149]([O:252][C@@H:160]5[C@H:134]([OH:212])[C@@H:147]([O:251][C@@H:163]6[C@H:150]([O:254][C@@H:159]7[C@H:133]([OH:211])[C@@H:123]([OH:201])[C@H:119]([OH:197])[C@@H:103]([CH2:84][O:234][C@@H:157]8[C@@H:132]([OH:210])[C@@H:125]([OH:203])[C@H:128]([OH:206])[CH:138]([C@H:95]([CH2:76][OH:172])[OH:182])[O:247]8)[O:241]7)[C@@H:126]([OH:204])[C@H:118]([OH:196])[C@@H:102]([CH2:81][OH:177])[O:239]6)[C@H:121]([OH:199])[C@@H:105]([CH2:86][O:233][C@@H:155]6[C@H:130]([OH:208])[C@@H:122]([OH:200])[C@@H:117]([OH:195])[C@@H:101]([CH2:80][OH:176])[O:238]6)[O:242]5)[C@H:152]([O:259][P:264]([OH:222])([OH:223])=[O:224])[C@@H:141]([C@@H:99]([CH2:83][O:231][C@@H:156]5[C@@H:131]([OH:209])[C@@H:124]([OH:202])[C@H:127]([OH:205])[C@@H:137]([C@H:94]([CH2:75][OH:171])[OH:181])[O:246]5)[OH:186])[O:249]4)[C@H:151]([O:258][P:263]([OH:219])([OH:220])=[O:221])[C@@H:140]([C@H:97]([CH2:78][OH:174])[OH:184])[O:248]3)[C@@H:142]([C@@H:98]([CH2:79][OH:175])[OH:185])[O:257]2)[C@H:144]1[O:260][P:266]([OH:228])(=[O:229])[O:262][C@@H:158]1[C@H:129]([OH:207])[C@@H:115]([OH:193])[C@@H:92]([NH2:168])[CH2:82][O:230]1
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:CPD0-2293
metacycM:CPD0-2293
BIMZBRJXERRTKJ-IXLZYMIMSA-F 		4-amino-4-deoxy-L-arabinose modified core oligosaccharide lipid A

seed.compound:cpd15392
seedM:cpd15392
BIMZBRJXERRTKJ-IXLZYMIMSA-F 		4-Amino-4-deoxy-L-arabinose modified core oligosaccharide lipid A
4-amino-4-deoxy-L-arabinose modified core oligosaccharide lipid A
acolipa

seedM:M_cpd15392 		secondary/obsolete/fantasy identifier