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Ganglioside GQ1b (d18:1(4E)/28:5(13Z,16Z,19Z,22Z,25Z))

PropertiesImage
MNX_IDMNXM524727 Image of MNXM524727
referenceslm:000486749
formulaC116H188N6O55
global charge-4
mol weight2546.767
InChIKeyNPXLMCHBNDOAAZ-DLVIWMRASA-J
InChIInChI=1S/C116H192N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-80(143)122-66(67(136)46-44-42-40-38-36-34-21-19-17-15-13-11-9-2)60-162-106-93(151)92(150)96(78(58-129)165-106)167-108-95(153)104(177-116(112(160)161)51-71(140)84(120-64(6)134)102(175-116)91(149)77(57-128)171-114(110(156)157)49-69(138)82(118-62(4)132)100(173-114)87(145)73(142)53-124)97(79(59-130)166-108)168-105-85(121-65(7)135)98(88(146)74(54-125)163-105)169-107-94(152)103(89(147)75(55-126)164-107)176-115(111(158)159)50-70(139)83(119-63(5)133)101(174-115)90(148)76(56-127)170-113(109(154)155)48-68(137)81(117-61(3)131)99(172-113)86(144)72(141)52-123/h10,12,16,18,22-23,25-26,28-29,44,46,66-79,81-108,123-130,136-142,144-153H,8-9,11,13-15,17,19-21,24,27,30-43,45,47-60H2,1-7H3,(H,117,131)(H,118,132)(H,119,133)(H,120,134)(H,121,135)(H,122,143)(H,154,155)(H,156,157)(H,158,159)(H,160,161)/p-4/b12-10-,18-16-,23-22-,26-25-,29-28-,46-44+/t66-,67+,68-,69-,70-,71-,72+,73+,74+,75+,76+,77+,78+,79+,81+,82+,83+,84+,85+,86+,87+,88-,89-,90+,91+,92+,93+,94+,95+,96+,97-,98+,99+,100+,101+,102+,103-,104+,105-,106+,107-,108-,113+,114+,115-,116-/m0/s1
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]6(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)O5)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC
MNX internals
InChI (mnx)InChI=1/C116H192N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-80(143)122-66(67(136)46-44-42-40-38-36-34-21-19-17-15-13-11-9-2)60-162-106-93(151)92(150)96(78(58-129)165-106)167-108-95(153)104(177-116(112(160)161)51-71(140)84(120-64(6)134)102(175-116)91(149)77(57-128)171-114(110(156)157)49-69(138)82(118-62(4)132)100(173-114)87(145)73(142)53-124)97(79(59-130)166-108)168-105-85(121-65(7)135)98(88(146)74(54-125)163-105)169-107-94(152)103(89(147)75(55-126)164-107)176-115(111(158)159)50-70(139)83(119-63(5)133)101(174-115)90(148)76(56-127)170-113(109(154)155)48-68(137)81(117-61(3)131)99(172-113)86(144)72(141)52-123/h10,12,16,18,22-23,25-26,28-29,44,46,66-79,81-108,123-130,136-142,144-153H,8-9,11,13-15,17,19-21,24,27,30-43,45,47-60H2,1-7H3,(H,117,131)(H,118,132)(H,119,133)(H,120,134)(H,121,135)(H,122,143)(H,154,155)(H,156,157)(H,158,159)(H,160,161)/b12-10-,18-16-,23-22-,26-25-,29-28-,46-44+/t66-,67+,68-,69-,70-,71-,72+,73+,74+,75+,76+,77+,78+,79+,81+,82+,83+,84+,85+,86+,87+,88-,89-,90+,91+,92+,93+,94+,95+,96+,97-,98+,99+,100+,101+,102+,103-,104+,105-,106+,107-,108-,113+,114+,115-,116-/m0/s1 Image of MNXM524727
SMILES (mnx)[CH3:1][CH2:8]/[CH:10]=[CH:12]\[CH2:14]/[CH:16]=[CH:18]\[CH2:20]/[CH:22]=[CH:23]\[CH2:24]/[CH:25]=[CH:26]\[CH2:27]/[CH:28]=[CH:29]\[CH2:30][CH2:31][CH2:32][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][CH2:45][CH2:47][C:80](=[N:122][C@@H:66]([CH2:60][O:162][C@H:106]1[C@H:93]([OH:151])[C@@H:92]([OH:150])[C@H:96]([O:167][C@H:108]2[C@H:95]([OH:153])[C@@H:104]([O:177][C@:116]3([C:112](=[O:160])[OH:161])[CH2:51][C@H:71]([OH:140])[C@@H:84]([N:120]=[C:64]([CH3:6])[OH:134])[C@H:102]([C@@H:91]([C@@H:77]([CH2:57][OH:128])[O:171][C@:114]4([C:110](=[O:156])[OH:157])[CH2:49][C@H:69]([OH:138])[C@@H:82]([N:118]=[C:62]([CH3:4])[OH:132])[C@H:100]([C@@H:87]([C@@H:73]([CH2:53][OH:124])[OH:142])[OH:145])[O:173]4)[OH:149])[O:175]3)[C@@H:97]([O:168][C@H:105]3[C@H:85]([N:121]=[C:65]([CH3:7])[OH:135])[C@@H:98]([O:169][C@H:107]4[C@H:94]([OH:152])[C@@H:103]([O:176][C@:115]5([C:111](=[O:158])[OH:159])[CH2:50][C@H:70]([OH:139])[C@@H:83]([N:119]=[C:63]([CH3:5])[OH:133])[C@H:101]([C@@H:90]([C@@H:76]([CH2:56][OH:127])[O:170][C@:113]6([C:109](=[O:154])[OH:155])[CH2:48][C@H:68]([OH:137])[C@@H:81]([N:117]=[C:61]([CH3:3])[OH:131])[C@H:99]([C@@H:86]([C@@H:72]([CH2:52][OH:123])[OH:141])[OH:144])[O:172]6)[OH:148])[O:174]5)[C@@H:89]([OH:147])[C@@H:75]([CH2:55][OH:126])[O:164]4)[C@@H:88]([OH:146])[C@@H:74]([CH2:54][OH:125])[O:163]3)[C@@H:79]([CH2:59][OH:130])[O:166]2)[C@@H:78]([CH2:58][OH:129])[O:165]1)[C@@H:67](/[CH:46]=[CH:44]/[CH2:42][CH2:40][CH2:38][CH2:36][CH2:34][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:136])[OH:143]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

SLM:000486749
slm:000486749
NPXLMCHBNDOAAZ-DLVIWMRASA-J 		Ganglioside GQ1b (d18:1(4E)/28:5(13Z,16Z,19Z,22Z,25Z))
GQ1b(d18:1(4E)/28:5(13Z,16Z,19Z,22Z,25Z))
alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-(13Z,16Z,19Z,22Z,25Z-octacosapentaenoyl)-sphing-4-enine