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

PropertiesImage
MNX_IDMNXM735042 Image of MNXM735042
referencebiggM:acolipa
formulaC181H317N3O103P4
global charge-6
mol weight4307.341
InChIKeyIOAOXSQGQQYOQU-UHFFFAOYSA-H
InChIInChI=1S/C181H323N3O103P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-116(206)259-95(67-61-55-49-43-36-30-24-18-12-5)73-118(208)267-157-120(184-114(204)72-94(66-60-54-48-42-35-29-23-17-11-4)258-115(205)68-62-56-50-44-37-31-25-19-13-6)164(253-88-110-127(215)156(266-117(207)71-93(194)65-59-53-47-41-34-28-22-16-10-3)119(165(262-110)286-290(246,247)248)183-113(203)70-92(193)64-58-52-46-40-33-27-21-15-9-2)265-112(155(157)285-291(249,250)287-169-137(225)122(210)96(182)85-251-169)90-256-179(176(234)235)75-105(279-181(178(238)239)76-106(278-180(177(236)237)74-97(195)123(211)148(280-180)100(198)79-187)154(152(282-181)103(201)82-190)272-170-141(229)129(217)121(209)91(7)257-170)153(151(281-179)102(200)81-189)273-173-144(232)159(162(283-288(240,241)242)149(270-173)101(199)80-188)276-174-145(233)160(163(284-289(243,244)245)150(271-174)104(202)86-252-167-139(227)132(220)135(223)146(268-167)98(196)77-185)275-172-143(231)158(128(216)111(264-172)89-254-166-138(226)130(218)124(212)107(83-191)260-166)274-175-161(134(222)125(213)108(84-192)261-175)277-171-142(230)131(219)126(214)109(263-171)87-255-168-140(228)133(221)136(224)147(269-168)99(197)78-186/h91-112,119-175,185-202,209-233H,8-90,182H2,1-7H3,(H,183,203)(H,184,204)(H,234,235)(H,236,237)(H,238,239)(H,249,250)(H2,240,241,242)(H2,243,244,245)(H2,246,247,248)/p-6
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(COC7OC(C(O)CO)C(O)C(O)C7O)C(O)C(O)C6O)C5O)C4O)C3O)C(C(O)CO)O2)C1OP(=O)([O-])OC1OCC([NH3+])C(O)C1O
MNX internals
InChI (mnx)InChI=1/C181H323N3O103P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-116(206)259-95(67-61-55-49-43-36-30-24-18-12-5)73-118(208)267-157-120(184-114(204)72-94(66-60-54-48-42-35-29-23-17-11-4)258-115(205)68-62-56-50-44-37-31-25-19-13-6)164(253-88-110-127(215)156(266-117(207)71-93(194)65-59-53-47-41-34-28-22-16-10-3)119(165(262-110)286-290(246,247)248)183-113(203)70-92(193)64-58-52-46-40-33-27-21-15-9-2)265-112(155(157)285-291(249,250)287-169-137(225)122(210)96(182)85-251-169)90-256-179(176(234)235)75-105(279-181(178(238)239)76-106(278-180(177(236)237)74-97(195)123(211)148(280-180)100(198)79-187)154(152(282-181)103(201)82-190)272-170-141(229)129(217)121(209)91(7)257-170)153(151(281-179)102(200)81-189)273-173-144(232)159(162(283-288(240,241)242)149(270-173)101(199)80-188)276-174-145(233)160(163(284-289(243,244)245)150(271-174)104(202)86-252-167-139(227)132(220)135(223)146(268-167)98(196)77-185)275-172-143(231)158(128(216)111(264-172)89-254-166-138(226)130(218)124(212)107(83-191)260-166)274-175-161(134(222)125(213)108(84-192)261-175)277-171-142(230)131(219)126(214)109(263-171)87-255-168-140(228)133(221)136(224)147(269-168)99(197)78-186/h91-112,119-175,185-202,209-233H,8-90,182H2,1-7H3,(H,183,203)(H,184,204)(H,234,235)(H,236,237)(H,238,239)(H,249,250)(H2,240,241,242)(H2,243,244,245)(H2,246,247,248)/t91?,92?,93?,94?,95?,96?,97?,98?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108?,109?,110?,111?,112?,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?,167?,168?,169?,170?,171?,172?,173?,174?,175?,179?,180?,181? Image of MNXM735042
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:116](=[O:206])[O:259][CH:95]([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:118](=[O:208])[O:267][CH:157]1[CH:120]([N:184]=[C:114]([CH2:72][CH:94]([CH2:66][CH2:60][CH2:54][CH2:48][CH2:42][CH2:35][CH2:29][CH2:23][CH2:17][CH2:11][CH3:4])[O:258][C:115]([CH2:68][CH2:62][CH2:56][CH2:50][CH2:44][CH2:37][CH2:31][CH2:25][CH2:19][CH2:13][CH3:6])=[O:205])[OH:204])[CH:164]([O:253][CH2:88][CH:110]2[CH:127]([OH:215])[CH:156]([O:266][C:117]([CH2:71][CH:93]([CH2:65][CH2:59][CH2:53][CH2:47][CH2:41][CH2:34][CH2:28][CH2:22][CH2:16][CH2:10][CH3:3])[OH:194])=[O:207])[CH:119]([N:183]=[C:113]([CH2:70][CH:92]([CH2:64][CH2:58][CH2:52][CH2:46][CH2:40][CH2:33][CH2:27][CH2:21][CH2:15][CH2:9][CH3:2])[OH:193])[OH:203])[CH:165]([O:286][P:290]([OH:246])([OH:247])=[O:248])[O:262]2)[O:265][CH:112]([CH2:90][O:256][C:179]2([C:176](=[O:234])[OH:235])[CH2:75][CH:105]([O:279][C:181]3([C:178](=[O:238])[OH:239])[CH2:76][CH:106]([O:278][C:180]4([C:177](=[O:236])[OH:237])[CH2:74][CH:97]([OH:195])[CH:123]([OH:211])[CH:148]([CH:100]([CH2:79][OH:187])[OH:198])[O:280]4)[CH:154]([O:272][CH:170]4[CH:141]([OH:229])[CH:129]([OH:217])[CH:121]([OH:209])[CH:91]([CH3:7])[O:257]4)[CH:152]([CH:103]([CH2:82][OH:190])[OH:201])[O:282]3)[CH:153]([O:273][CH:173]3[CH:144]([OH:232])[CH:159]([O:276][CH:174]4[CH:145]([OH:233])[CH:160]([O:275][CH:172]5[CH:143]([OH:231])[CH:158]([O:274][CH:175]6[CH:161]([O:277][CH:171]7[CH:142]([OH:230])[CH:131]([OH:219])[CH:126]([OH:214])[CH:109]([CH2:87][O:255][CH:168]8[CH:140]([OH:228])[CH:133]([OH:221])[CH:136]([OH:224])[CH:147]([CH:99]([CH2:78][OH:186])[OH:197])[O:269]8)[O:263]7)[CH:134]([OH:222])[CH:125]([OH:213])[CH:108]([CH2:84][OH:192])[O:261]6)[CH:128]([OH:216])[CH:111]([CH2:89][O:254][CH:166]6[CH:138]([OH:226])[CH:130]([OH:218])[CH:124]([OH:212])[CH:107]([CH2:83][OH:191])[O:260]6)[O:264]5)[CH:163]([O:284][P:289]([OH:243])([OH:244])=[O:245])[CH:150]([CH:104]([CH2:86][O:252][CH:167]5[CH:139]([OH:227])[CH:132]([OH:220])[CH:135]([OH:223])[CH:146]([CH:98]([CH2:77][OH:185])[OH:196])[O:268]5)[OH:202])[O:271]4)[CH:162]([O:283][P:288]([OH:240])([OH:241])=[O:242])[CH:149]([CH:101]([CH2:80][OH:188])[OH:199])[O:270]3)[CH:151]([CH:102]([CH2:81][OH:189])[OH:200])[O:281]2)[CH:155]1[O:285][P:291]([OH:249])(=[O:250])[O:287][CH:169]1[CH:137]([OH:225])[CH:122]([OH:210])[CH:96]([NH2:182])[CH2:85][O:251]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

bigg.metabolite:acolipa
biggM:acolipa
IOAOXSQGQQYOQU-UHFFFAOYSA-H 		4-Amino-4-deoxy-L-arabinose modified core oligosaccharide lipid A

biggM:M_acolipa 		secondary/obsolete/fantasy identifier