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Ganglioside GQ1b alpha (d18:1(4E)/36:4(21Z,24Z,27Z,30Z))

PropertiesImage
MNX_IDMNXM524827 Image of MNXM524827
referenceslm:000486035
formulaC124H206N6O55
global charge-4
mol weight2660.999
InChIKeyWYHHNAUDRXCAAE-GJPWIEDISA-J
InChIInChI=1S/C124H210N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-88(151)130-74(75(143)54-52-50-48-46-44-42-21-19-17-15-13-11-9-2)67-170-114-101(159)100(158)104(85(65-136)173-114)176-116-103(161)112(185-124(120(168)169)59-79(147)92(128-72(6)141)110(183-124)98(156)84(64-135)179-122(118(164)165)57-77(145)90(126-70(4)139)108(181-122)95(153)81(149)61-132)105(86(66-137)174-116)177-113-93(129-73(7)142)106(99(157)87(175-113)68-171-121(117(162)163)56-76(144)89(125-69(3)138)107(180-121)94(152)80(148)60-131)178-115-102(160)111(97(155)83(63-134)172-115)184-123(119(166)167)58-78(146)91(127-71(5)140)109(182-123)96(154)82(150)62-133/h16,18,22-23,25-26,28-29,52,54,74-87,89-116,131-137,143-150,152-161H,8-15,17,19-21,24,27,30-51,53,55-68H2,1-7H3,(H,125,138)(H,126,139)(H,127,140)(H,128,141)(H,129,142)(H,130,151)(H,162,163)(H,164,165)(H,166,167)(H,168,169)/p-4/b18-16-,23-22-,26-25-,29-28-,54-52+/t74-,75+,76-,77-,78-,79-,80+,81+,82+,83+,84+,85+,86+,87+,89+,90+,91+,92+,93+,94+,95+,96+,97-,98+,99-,100+,101+,102+,103+,104+,105-,106+,107+,108+,109+,110+,111-,112+,113-,114+,115-,116-,121+,122+,123-,124-/m0/s1
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=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@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)[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](O)CO)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/C124H210N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-88(151)130-74(75(143)54-52-50-48-46-44-42-21-19-17-15-13-11-9-2)67-170-114-101(159)100(158)104(85(65-136)173-114)176-116-103(161)112(185-124(120(168)169)59-79(147)92(128-72(6)141)110(183-124)98(156)84(64-135)179-122(118(164)165)57-77(145)90(126-70(4)139)108(181-122)95(153)81(149)61-132)105(86(66-137)174-116)177-113-93(129-73(7)142)106(99(157)87(175-113)68-171-121(117(162)163)56-76(144)89(125-69(3)138)107(180-121)94(152)80(148)60-131)178-115-102(160)111(97(155)83(63-134)172-115)184-123(119(166)167)58-78(146)91(127-71(5)140)109(182-123)96(154)82(150)62-133/h16,18,22-23,25-26,28-29,52,54,74-87,89-116,131-137,143-150,152-161H,8-15,17,19-21,24,27,30-51,53,55-68H2,1-7H3,(H,125,138)(H,126,139)(H,127,140)(H,128,141)(H,129,142)(H,130,151)(H,162,163)(H,164,165)(H,166,167)(H,168,169)/b18-16-,23-22-,26-25-,29-28-,54-52+/t74-,75+,76-,77-,78-,79-,80+,81+,82+,83+,84+,85+,86+,87+,89+,90+,91+,92+,93+,94+,95+,96+,97-,98+,99-,100+,101+,102+,103+,104+,105-,106+,107+,108+,109+,110+,111-,112+,113-,114+,115-,116-,121+,122+,123-,124-/m0/s1 Image of MNXM524827
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][CH2:31][CH2:32][CH2:33][CH2:34][CH2:35][CH2:36][CH2:37][CH2:38][CH2:39][CH2:40][CH2:41][CH2:43][CH2:45][CH2:47][CH2:49][CH2:51][CH2:53][CH2:55][C:88](=[N:130][C@@H:74]([CH2:67][O:170][C@H:114]1[C@H:101]([OH:159])[C@@H:100]([OH:158])[C@H:104]([O:176][C@H:116]2[C@H:103]([OH:161])[C@@H:112]([O:185][C@:124]3([C:120](=[O:168])[OH:169])[CH2:59][C@H:79]([OH:147])[C@@H:92]([N:128]=[C:72]([CH3:6])[OH:141])[C@H:110]([C@@H:98]([C@@H:84]([CH2:64][OH:135])[O:179][C@:122]4([C:118](=[O:164])[OH:165])[CH2:57][C@H:77]([OH:145])[C@@H:90]([N:126]=[C:70]([CH3:4])[OH:139])[C@H:108]([C@@H:95]([C@@H:81]([CH2:61][OH:132])[OH:149])[OH:153])[O:181]4)[OH:156])[O:183]3)[C@@H:105]([O:177][C@H:113]3[C@H:93]([N:129]=[C:73]([CH3:7])[OH:142])[C@@H:106]([O:178][C@H:115]4[C@H:102]([OH:160])[C@@H:111]([O:184][C@:123]5([C:119](=[O:166])[OH:167])[CH2:58][C@H:78]([OH:146])[C@@H:91]([N:127]=[C:71]([CH3:5])[OH:140])[C@H:109]([C@@H:96]([C@@H:82]([CH2:62][OH:133])[OH:150])[OH:154])[O:182]5)[C@@H:97]([OH:155])[C@@H:83]([CH2:63][OH:134])[O:172]4)[C@@H:99]([OH:157])[C@@H:87]([CH2:68][O:171][C@:121]4([C:117](=[O:162])[OH:163])[CH2:56][C@H:76]([OH:144])[C@@H:89]([N:125]=[C:69]([CH3:3])[OH:138])[C@H:107]([C@@H:94]([C@@H:80]([CH2:60][OH:131])[OH:148])[OH:152])[O:180]4)[O:175]3)[C@@H:86]([CH2:66][OH:137])[O:174]2)[C@@H:85]([CH2:65][OH:136])[O:173]1)[C@@H:75](/[CH:54]=[CH:52]/[CH2:50][CH2:48][CH2:46][CH2:44][CH2:42][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:143])[OH:151]
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:000486035
slm:000486035
WYHHNAUDRXCAAE-GJPWIEDISA-J 		Ganglioside GQ1b alpha (d18:1(4E)/36:4(21Z,24Z,27Z,30Z))
GQ1b alpha(d18:1(4E)/36:4(21Z,24Z,27Z,30Z))
alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-N-acetylneuraminosyl-(2->6)]-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-(21Z,24Z,27Z,30Z-hexatriacontatetraenoyl)-sphing-4-enine