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Ganglioside GQ1b (d18:1(4E)/26:5(11Z,14Z,17Z,20Z,23Z))

PropertiesImage
MNX_IDMNXM524721 Image of MNXM524721
referenceslm:000486748
formulaC114H184N6O55
global charge-4
mol weight2518.713
InChIKeyDAOFKTLICVSGAF-YIQJVWOISA-J
InChIInChI=1S/C114H188N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-78(141)120-64(65(134)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)58-160-104-91(149)90(148)94(76(56-127)163-104)165-106-93(151)102(175-114(110(158)159)49-69(138)82(118-62(6)132)100(173-114)89(147)75(55-126)169-112(108(154)155)47-67(136)80(116-60(4)130)98(171-112)85(143)71(140)51-122)95(77(57-128)164-106)166-103-83(119-63(7)133)96(86(144)72(52-123)161-103)167-105-92(150)101(87(145)73(53-124)162-105)174-113(109(156)157)48-68(137)81(117-61(5)131)99(172-113)88(146)74(54-125)168-111(107(152)153)46-66(135)79(115-59(3)129)97(170-111)84(142)70(139)50-121/h10,12,16,18,22-23,25-26,28-29,42,44,64-77,79-106,121-128,134-140,142-151H,8-9,11,13-15,17,19-21,24,27,30-41,43,45-58H2,1-7H3,(H,115,129)(H,116,130)(H,117,131)(H,118,132)(H,119,133)(H,120,141)(H,152,153)(H,154,155)(H,156,157)(H,158,159)/p-4/b12-10-,18-16-,23-22-,26-25-,29-28-,44-42+/t64-,65+,66-,67-,68-,69-,70+,71+,72+,73+,74+,75+,76+,77+,79+,80+,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-,111+,112+,113-,114-/m0/s1
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=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/C114H188N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-78(141)120-64(65(134)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)58-160-104-91(149)90(148)94(76(56-127)163-104)165-106-93(151)102(175-114(110(158)159)49-69(138)82(118-62(6)132)100(173-114)89(147)75(55-126)169-112(108(154)155)47-67(136)80(116-60(4)130)98(171-112)85(143)71(140)51-122)95(77(57-128)164-106)166-103-83(119-63(7)133)96(86(144)72(52-123)161-103)167-105-92(150)101(87(145)73(53-124)162-105)174-113(109(156)157)48-68(137)81(117-61(5)131)99(172-113)88(146)74(54-125)168-111(107(152)153)46-66(135)79(115-59(3)129)97(170-111)84(142)70(139)50-121/h10,12,16,18,22-23,25-26,28-29,42,44,64-77,79-106,121-128,134-140,142-151H,8-9,11,13-15,17,19-21,24,27,30-41,43,45-58H2,1-7H3,(H,115,129)(H,116,130)(H,117,131)(H,118,132)(H,119,133)(H,120,141)(H,152,153)(H,154,155)(H,156,157)(H,158,159)/b12-10-,18-16-,23-22-,26-25-,29-28-,44-42+/t64-,65+,66-,67-,68-,69-,70+,71+,72+,73+,74+,75+,76+,77+,79+,80+,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-,111+,112+,113-,114-/m0/s1 Image of MNXM524721
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][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][CH2:45][C:78](=[N:120][C@@H:64]([CH2:58][O:160][C@H:104]1[C@H:91]([OH:149])[C@@H:90]([OH:148])[C@H:94]([O:165][C@H:106]2[C@H:93]([OH:151])[C@@H:102]([O:175][C@:114]3([C:110](=[O:158])[OH:159])[CH2:49][C@H:69]([OH:138])[C@@H:82]([N:118]=[C:62]([CH3:6])[OH:132])[C@H:100]([C@@H:89]([C@@H:75]([CH2:55][OH:126])[O:169][C@:112]4([C:108](=[O:154])[OH:155])[CH2:47][C@H:67]([OH:136])[C@@H:80]([N:116]=[C:60]([CH3:4])[OH:130])[C@H:98]([C@@H:85]([C@@H:71]([CH2:51][OH:122])[OH:140])[OH:143])[O:171]4)[OH:147])[O:173]3)[C@@H:95]([O:166][C@H:103]3[C@H:83]([N:119]=[C:63]([CH3:7])[OH:133])[C@@H:96]([O:167][C@H:105]4[C@H:92]([OH:150])[C@@H:101]([O:174][C@:113]5([C:109](=[O:156])[OH:157])[CH2:48][C@H:68]([OH:137])[C@@H:81]([N:117]=[C:61]([CH3:5])[OH:131])[C@H:99]([C@@H:88]([C@@H:74]([CH2:54][OH:125])[O:168][C@:111]6([C:107](=[O:152])[OH:153])[CH2:46][C@H:66]([OH:135])[C@@H:79]([N:115]=[C:59]([CH3:3])[OH:129])[C@H:97]([C@@H:84]([C@@H:70]([CH2:50][OH:121])[OH:139])[OH:142])[O:170]6)[OH:146])[O:172]5)[C@@H:87]([OH:145])[C@@H:73]([CH2:53][OH:124])[O:162]4)[C@@H:86]([OH:144])[C@@H:72]([CH2:52][OH:123])[O:161]3)[C@@H:77]([CH2:57][OH:128])[O:164]2)[C@@H:76]([CH2:56][OH:127])[O:163]1)[C@@H:65](/[CH:44]=[CH:42]/[CH2:40][CH2:38][CH2:36][CH2:34][CH2:32][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:134])[OH:141]
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:000486748
slm:000486748
DAOFKTLICVSGAF-YIQJVWOISA-J 		Ganglioside GQ1b (d18:1(4E)/26:5(11Z,14Z,17Z,20Z,23Z))
GQ1b(d18:1(4E)/26:5(11Z,14Z,17Z,20Z,23Z))
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-(11Z,14Z,17Z,20Z,23Z-hexacosapentaenoyl)-sphing-4-enine