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lipid A-core oligosaccharide (E. coli K-12 core type with D-GlcNAc)

MNXM5210 is deprecated and here replaced by MNXM1371857
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1371857 Image of MNXM1371857
referencemetacycM:CPD0-939
formulaC170H295N3O94P4
global charge-10
mol weight4009.053
InChIKeyVRDYWCICTHFHJX-WDIWSKHSSA-D
InChIInChI=1S/C170H305N3O94P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-112(194)242-93(67-61-55-49-43-36-30-24-18-12-5)73-114(196)251-149-117(173-110(192)72-92(66-60-54-48-42-35-29-23-17-11-4)241-111(193)68-62-56-50-44-37-31-25-19-13-6)157(237-86-106-123(202)148(250-113(195)71-91(183)65-59-53-47-41-34-28-22-16-10-3)116(158(246-106)267-271(232,233)234)172-109(191)70-90(182)64-58-52-46-40-33-27-21-15-9-2)249-108(147(149)264-268(223,224)225)88-240-169(167(219)220)75-101(261-170(168(221)222)74-94(184)118(197)142(262-170)96(186)77-175)146(145(263-169)98(188)79-177)256-164-138(217)151(154(265-269(226,227)228)143(254-164)97(187)78-176)259-165-139(218)152(155(266-270(229,230)231)144(255-165)100(190)84-236-160-134(213)128(207)131(210)140(252-160)95(185)76-174)258-163-137(216)150(124(203)107(248-163)87-238-159-133(212)126(205)120(199)103(81-179)244-159)257-166-153(130(209)121(200)104(82-180)245-166)260-162-136(215)127(206)122(201)105(247-162)85-239-161-135(214)129(208)132(211)141(253-161)99(189)83-235-156-115(171-89(7)181)125(204)119(198)102(80-178)243-156/h90-108,115-166,174-180,182-190,197-218H,8-88H2,1-7H3,(H,171,181)(H,172,191)(H,173,192)(H,219,220)(H,221,222)(H2,223,224,225)(H2,226,227,228)(H2,229,230,231)(H2,232,233,234)/p-10/t90-,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-,164-,165-,166-,169-,170-/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]7O[C@H]([C@@H](O)CO[C@H]8O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]8NC(C)=O)[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-]
MNX internals
InChI (mnx)InChI=1/C170H305N3O94P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-112(194)242-93(67-61-55-49-43-36-30-24-18-12-5)73-114(196)251-149-117(173-110(192)72-92(66-60-54-48-42-35-29-23-17-11-4)241-111(193)68-62-56-50-44-37-31-25-19-13-6)157(237-86-106-123(202)148(250-113(195)71-91(183)65-59-53-47-41-34-28-22-16-10-3)116(158(246-106)267-271(232,233)234)172-109(191)70-90(182)64-58-52-46-40-33-27-21-15-9-2)249-108(147(149)264-268(223,224)225)88-240-169(167(219)220)75-101(261-170(168(221)222)74-94(184)118(197)142(262-170)96(186)77-175)146(145(263-169)98(188)79-177)256-164-138(217)151(154(265-269(226,227)228)143(254-164)97(187)78-176)259-165-139(218)152(155(266-270(229,230)231)144(255-165)100(190)84-236-160-134(213)128(207)131(210)140(252-160)95(185)76-174)258-163-137(216)150(124(203)107(248-163)87-238-159-133(212)126(205)120(199)103(81-179)244-159)257-166-153(130(209)121(200)104(82-180)245-166)260-162-136(215)127(206)122(201)105(247-162)85-239-161-135(214)129(208)132(211)141(253-161)99(189)83-235-156-115(171-89(7)181)125(204)119(198)102(80-178)243-156/h90-108,115-166,174-180,182-190,197-218H,8-88H2,1-7H3,(H,171,181)(H,172,191)(H,173,192)(H,219,220)(H,221,222)(H2,223,224,225)(H2,226,227,228)(H2,229,230,231)(H2,232,233,234)/t90-,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-,164-,165-,166-,169-,170-/m1/s1 Image of MNXM1371857
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:194])[O:242][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:196])[O:251][C@@H:149]1[C@@H:117]([N:173]=[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:241][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:193])[OH:192])[C@H:157]([O:237][CH2:86][C@@H:106]2[C@@H:123]([OH:202])[C@H:148]([O:250][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:183])=[O:195])[C@@H:116]([N:172]=[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:182])[OH:191])[C@@H:158]([O:267][P:271]([OH:232])([OH:233])=[O:234])[O:246]2)[O:249][C@H:108]([CH2:88][O:240][C@:169]2([C:167](=[O:219])[OH:220])[CH2:75][C@@H:101]([O:261][C@:170]3([C:168](=[O:221])[OH:222])[CH2:74][C@@H:94]([OH:184])[C@@H:118]([OH:197])[C@@H:142]([C@@H:96]([CH2:77][OH:175])[OH:186])[O:262]3)[C@@H:146]([O:256][C@@H:164]3[C@@H:138]([OH:217])[C@@H:151]([O:259][C@@H:165]4[C@@H:139]([OH:218])[C@@H:152]([O:258][C@@H:163]5[C@H:137]([OH:216])[C@@H:150]([O:257][C@@H:166]6[C@H:153]([O:260][C@@H:162]7[C@H:136]([OH:215])[C@@H:127]([OH:206])[C@H:122]([OH:201])[C@@H:105]([CH2:85][O:239][C@@H:161]8[C@@H:135]([OH:214])[C@@H:129]([OH:208])[C@H:132]([OH:211])[C@@H:141]([C@H:99]([CH2:83][O:235][C@@H:156]9[C@@H:115]([N:171]=[C:89]([CH3:7])[OH:181])[C@H:125]([OH:204])[C@@H:119]([OH:198])[C@H:102]([CH2:80][OH:178])[O:243]9)[OH:189])[O:253]8)[O:247]7)[C@@H:130]([OH:209])[C@H:121]([OH:200])[C@@H:104]([CH2:82][OH:180])[O:245]6)[C@H:124]([OH:203])[C@@H:107]([CH2:87][O:238][C@@H:159]6[C@H:133]([OH:212])[C@@H:126]([OH:205])[C@@H:120]([OH:199])[C@@H:103]([CH2:81][OH:179])[O:244]6)[O:248]5)[C@H:155]([O:266][P:270]([OH:229])([OH:230])=[O:231])[C@@H:144]([C@@H:100]([CH2:84][O:236][C@@H:160]5[C@@H:134]([OH:213])[C@@H:128]([OH:207])[C@H:131]([OH:210])[C@@H:140]([C@H:95]([CH2:76][OH:174])[OH:185])[O:252]5)[OH:190])[O:255]4)[C@H:154]([O:265][P:269]([OH:226])([OH:227])=[O:228])[C@@H:143]([C@H:97]([CH2:78][OH:176])[OH:187])[O:254]3)[C@@H:145]([C@@H:98]([CH2:79][OH:177])[OH:188])[O:263]2)[C@H:147]1[O:264][P:268]([OH:223])([OH:224])=[O:225]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

metacyc.compound:CPD0-939
metacycM:CPD0-939
VRDYWCICTHFHJX-WDIWSKHSSA-D 		lipid A-core oligosaccharide (E. coli K-12 core type with D-GlcNAc)
core oligosaccharide lipid A
core oligosaccharide-lipid A (E. coli K-12 core type with D-GlcNAc)
core oligosaccharide-lipid A (E. coli K-12)
lipid A-core (E. coli K-12)