Search MNXref
 Feedback

Core oligosaccharide lipid A

PropertiesImage
MNX_IDMNXM47647 Image of MNXM47647
referencebiggM:colipa
formulaC176H307N2O100P4
global charge-7
mol weight4175.202
InChIKeySFVRSCGTAWOHDB-UHFFFAOYSA-G
InChIInChI=1S/C176H314N2O100P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-114(200)251-94(67-61-55-49-43-36-30-24-18-12-5)73-116(202)259-153-118(178-112(198)72-93(66-60-54-48-42-35-29-23-17-11-4)250-113(199)68-62-56-50-44-37-31-25-19-13-6)160(245-87-108-124(208)152(258-115(201)71-92(188)65-59-53-47-41-34-28-22-16-10-3)117(161(254-108)278-282(241,242)243)177-111(197)70-91(187)64-58-52-46-40-33-27-21-15-9-2)257-110(151(153)275-279(232,233)234)89-248-174(171(226)227)75-103(271-176(173(230)231)76-104(270-175(172(228)229)74-95(189)120(204)144(272-175)98(192)79-181)150(148(274-176)101(195)82-184)264-165-137(221)126(210)119(203)90(7)249-165)149(147(273-174)100(194)81-183)265-168-140(224)155(158(276-280(235,236)237)145(262-168)99(193)80-182)268-169-141(225)156(159(277-281(238,239)240)146(263-169)102(196)85-244-163-135(219)129(213)132(216)142(260-163)96(190)77-179)267-167-139(223)154(125(209)109(256-167)88-246-162-134(218)127(211)121(205)105(83-185)252-162)266-170-157(131(215)122(206)106(84-186)253-170)269-166-138(222)128(212)123(207)107(255-166)86-247-164-136(220)130(214)133(217)143(261-164)97(191)78-180/h90-110,117-170,179-196,203-225H,8-89H2,1-7H3,(H,177,197)(H,178,198)(H,226,227)(H,228,229)(H,230,231)(H2,232,233,234)(H2,235,236,237)(H2,238,239,240)(H2,241,242,243)/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(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-])O
MNX internals
InChI (mnx)InChI=1/C176H314N2O100P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-114(200)251-94(67-61-55-49-43-36-30-24-18-12-5)73-116(202)259-153-118(178-112(198)72-93(66-60-54-48-42-35-29-23-17-11-4)250-113(199)68-62-56-50-44-37-31-25-19-13-6)160(245-87-108-124(208)152(258-115(201)71-92(188)65-59-53-47-41-34-28-22-16-10-3)117(161(254-108)278-282(241,242)243)177-111(197)70-91(187)64-58-52-46-40-33-27-21-15-9-2)257-110(151(153)275-279(232,233)234)89-248-174(171(226)227)75-103(271-176(173(230)231)76-104(270-175(172(228)229)74-95(189)120(204)144(272-175)98(192)79-181)150(148(274-176)101(195)82-184)264-165-137(221)126(210)119(203)90(7)249-165)149(147(273-174)100(194)81-183)265-168-140(224)155(158(276-280(235,236)237)145(262-168)99(193)80-182)268-169-141(225)156(159(277-281(238,239)240)146(263-169)102(196)85-244-163-135(219)129(213)132(216)142(260-163)96(190)77-179)267-167-139(223)154(125(209)109(256-167)88-246-162-134(218)127(211)121(205)105(83-185)252-162)266-170-157(131(215)122(206)106(84-186)253-170)269-166-138(222)128(212)123(207)107(255-166)86-247-164-136(220)130(214)133(217)143(261-164)97(191)78-180/h90-110,117-170,179-196,203-225H,8-89H2,1-7H3,(H,177,197)(H,178,198)(H,226,227)(H,228,229)(H,230,231)(H2,232,233,234)(H2,235,236,237)(H2,238,239,240)(H2,241,242,243)/t90?,91?,92?,93?,94?,95?,96?,97?,98?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108?,109?,110?,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?,167?,168?,169?,170?,174?,175?,176? Image of MNXM47647
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:114](=[O:200])[O:251][CH:94]([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:116](=[O:202])[O:259][CH:153]1[CH:118]([N:178]=[C:112]([CH2:72][CH:93]([CH2:66][CH2:60][CH2:54][CH2:48][CH2:42][CH2:35][CH2:29][CH2:23][CH2:17][CH2:11][CH3:4])[O:250][C:113]([CH2:68][CH2:62][CH2:56][CH2:50][CH2:44][CH2:37][CH2:31][CH2:25][CH2:19][CH2:13][CH3:6])=[O:199])[OH:198])[CH:160]([O:245][CH2:87][CH:108]2[CH:124]([OH:208])[CH:152]([O:258][C:115]([CH2:71][CH:92]([CH2:65][CH2:59][CH2:53][CH2:47][CH2:41][CH2:34][CH2:28][CH2:22][CH2:16][CH2:10][CH3:3])[OH:188])=[O:201])[CH:117]([N:177]=[C:111]([CH2:70][CH:91]([CH2:64][CH2:58][CH2:52][CH2:46][CH2:40][CH2:33][CH2:27][CH2:21][CH2:15][CH2:9][CH3:2])[OH:187])[OH:197])[CH:161]([O:278][P:282]([OH:241])([OH:242])=[O:243])[O:254]2)[O:257][CH:110]([CH2:89][O:248][C:174]2([C:171](=[O:226])[OH:227])[CH2:75][CH:103]([O:271][C:176]3([C:173](=[O:230])[OH:231])[CH2:76][CH:104]([O:270][C:175]4([C:172](=[O:228])[OH:229])[CH2:74][CH:95]([OH:189])[CH:120]([OH:204])[CH:144]([CH:98]([CH2:79][OH:181])[OH:192])[O:272]4)[CH:150]([O:264][CH:165]4[CH:137]([OH:221])[CH:126]([OH:210])[CH:119]([OH:203])[CH:90]([CH3:7])[O:249]4)[CH:148]([CH:101]([CH2:82][OH:184])[OH:195])[O:274]3)[CH:149]([O:265][CH:168]3[CH:140]([OH:224])[CH:155]([O:268][CH:169]4[CH:141]([OH:225])[CH:156]([O:267][CH:167]5[CH:139]([OH:223])[CH:154]([O:266][CH:170]6[CH:157]([O:269][CH:166]7[CH:138]([OH:222])[CH:128]([OH:212])[CH:123]([OH:207])[CH:107]([CH2:86][O:247][CH:164]8[CH:136]([OH:220])[CH:130]([OH:214])[CH:133]([OH:217])[CH:143]([CH:97]([CH2:78][OH:180])[OH:191])[O:261]8)[O:255]7)[CH:131]([OH:215])[CH:122]([OH:206])[CH:106]([CH2:84][OH:186])[O:253]6)[CH:125]([OH:209])[CH:109]([CH2:88][O:246][CH:162]6[CH:134]([OH:218])[CH:127]([OH:211])[CH:121]([OH:205])[CH:105]([CH2:83][OH:185])[O:252]6)[O:256]5)[CH:159]([O:277][P:281]([OH:238])([OH:239])=[O:240])[CH:146]([CH:102]([CH2:85][O:244][CH:163]5[CH:135]([OH:219])[CH:129]([OH:213])[CH:132]([OH:216])[CH:142]([CH:96]([CH2:77][OH:179])[OH:190])[O:260]5)[OH:196])[O:263]4)[CH:158]([O:276][P:280]([OH:235])([OH:236])=[O:237])[CH:145]([CH:99]([CH2:80][OH:182])[OH:193])[O:262]3)[CH:147]([CH:100]([CH2:81][OH:183])[OH:194])[O:273]2)[CH:151]1[O:275][P:279]([OH:232])([OH:233])=[O:234]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)161
in models (compartimentalized) 49
Similar chemical compounds in external resources
IdentifierDescription

bigg.metabolite:colipa
biggM:colipa
SFVRSCGTAWOHDB-UHFFFAOYSA-G
Core oligosaccharide lipid A

seed.compound:cpd15432
seedM:cpd15432
SFVRSCGTAWOHDB-JMYCZVSXSA-C
core oligosaccharide lipid A
colipa

biggM:M_colipa
seedM:M_cpd15432
secondary/obsolete/fantasy identifier