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Ganglioside GQ1b (d18:1(4E)/30:5(12Z,15Z,18Z,21Z,24Z))

PropertiesImage
MNX_IDMNXM524732 Image of MNXM524732
referenceslm:000486767
formulaC118H192N6O55
global charge-4
mol weight2574.821
InChIKeyDVXMNCCFVYEGRJ-UJNRHWAGSA-J
InChIInChI=1S/C118H196N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-82(145)124-68(69(138)48-46-44-42-40-38-36-21-19-17-15-13-11-9-2)62-164-108-95(153)94(152)98(80(60-131)167-108)169-110-97(155)106(179-118(114(162)163)53-73(142)86(122-66(6)136)104(177-118)93(151)79(59-130)173-116(112(158)159)51-71(140)84(120-64(4)134)102(175-116)89(147)75(144)55-126)99(81(61-132)168-110)170-107-87(123-67(7)137)100(90(148)76(56-127)165-107)171-109-96(154)105(91(149)77(57-128)166-109)178-117(113(160)161)52-72(141)85(121-65(5)135)103(176-117)92(150)78(58-129)172-115(111(156)157)50-70(139)83(119-63(3)133)101(174-115)88(146)74(143)54-125/h16,18,22-23,25-26,28-29,31-32,46,48,68-81,83-110,125-132,138-144,146-155H,8-15,17,19-21,24,27,30,33-45,47,49-62H2,1-7H3,(H,119,133)(H,120,134)(H,121,135)(H,122,136)(H,123,137)(H,124,145)(H,156,157)(H,158,159)(H,160,161)(H,162,163)/p-4/b18-16-,23-22-,26-25-,29-28-,32-31-,48-46+/t68-,69+,70-,71-,72-,73-,74+,75+,76+,77+,78+,79+,80+,81+,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+,109-,110-,115+,116+,117-,118-/m0/s1
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=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/C118H196N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-82(145)124-68(69(138)48-46-44-42-40-38-36-21-19-17-15-13-11-9-2)62-164-108-95(153)94(152)98(80(60-131)167-108)169-110-97(155)106(179-118(114(162)163)53-73(142)86(122-66(6)136)104(177-118)93(151)79(59-130)173-116(112(158)159)51-71(140)84(120-64(4)134)102(175-116)89(147)75(144)55-126)99(81(61-132)168-110)170-107-87(123-67(7)137)100(90(148)76(56-127)165-107)171-109-96(154)105(91(149)77(57-128)166-109)178-117(113(160)161)52-72(141)85(121-65(5)135)103(176-117)92(150)78(58-129)172-115(111(156)157)50-70(139)83(119-63(3)133)101(174-115)88(146)74(143)54-125/h16,18,22-23,25-26,28-29,31-32,46,48,68-81,83-110,125-132,138-144,146-155H,8-15,17,19-21,24,27,30,33-45,47,49-62H2,1-7H3,(H,119,133)(H,120,134)(H,121,135)(H,122,136)(H,123,137)(H,124,145)(H,156,157)(H,158,159)(H,160,161)(H,162,163)/b18-16-,23-22-,26-25-,29-28-,32-31-,48-46+/t68-,69+,70-,71-,72-,73-,74+,75+,76+,77+,78+,79+,80+,81+,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+,109-,110-,115+,116+,117-,118-/m0/s1 Image of MNXM524732
SMILES (mnx)[CH3:1][CH2:8][CH2:10][CH2:12][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]/[CH:31]=[CH:32]\[CH2:33][CH2:34][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][CH2:45][CH2:47][CH2:49][C:82](=[N:124][C@@H:68]([CH2:62][O:164][C@H:108]1[C@H:95]([OH:153])[C@@H:94]([OH:152])[C@H:98]([O:169][C@H:110]2[C@H:97]([OH:155])[C@@H:106]([O:179][C@:118]3([C:114](=[O:162])[OH:163])[CH2:53][C@H:73]([OH:142])[C@@H:86]([N:122]=[C:66]([CH3:6])[OH:136])[C@H:104]([C@@H:93]([C@@H:79]([CH2:59][OH:130])[O:173][C@:116]4([C:112](=[O:158])[OH:159])[CH2:51][C@H:71]([OH:140])[C@@H:84]([N:120]=[C:64]([CH3:4])[OH:134])[C@H:102]([C@@H:89]([C@@H:75]([CH2:55][OH:126])[OH:144])[OH:147])[O:175]4)[OH:151])[O:177]3)[C@@H:99]([O:170][C@H:107]3[C@H:87]([N:123]=[C:67]([CH3:7])[OH:137])[C@@H:100]([O:171][C@H:109]4[C@H:96]([OH:154])[C@@H:105]([O:178][C@:117]5([C:113](=[O:160])[OH:161])[CH2:52][C@H:72]([OH:141])[C@@H:85]([N:121]=[C:65]([CH3:5])[OH:135])[C@H:103]([C@@H:92]([C@@H:78]([CH2:58][OH:129])[O:172][C@:115]6([C:111](=[O:156])[OH:157])[CH2:50][C@H:70]([OH:139])[C@@H:83]([N:119]=[C:63]([CH3:3])[OH:133])[C@H:101]([C@@H:88]([C@@H:74]([CH2:54][OH:125])[OH:143])[OH:146])[O:174]6)[OH:150])[O:176]5)[C@@H:91]([OH:149])[C@@H:77]([CH2:57][OH:128])[O:166]4)[C@@H:90]([OH:148])[C@@H:76]([CH2:56][OH:127])[O:165]3)[C@@H:81]([CH2:61][OH:132])[O:168]2)[C@@H:80]([CH2:60][OH:131])[O:167]1)[C@@H:69](/[CH:48]=[CH:46]/[CH2:44][CH2:42][CH2:40][CH2:38][CH2:36][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:138])[OH:145]
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:000486767
slm:000486767
DVXMNCCFVYEGRJ-UJNRHWAGSA-J 		Ganglioside GQ1b (d18:1(4E)/30:5(12Z,15Z,18Z,21Z,24Z))
GQ1b(d18:1(4E)/30:5(12Z,15Z,18Z,21Z,24Z))
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-(12Z,15Z,18Z,21Z,24Z-triacontapentaenoyl)-sphing-4-enine