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NeuAcalpha2-8NeuAcalpha2-3[NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-6)GalNacbeta1-4]Galbeta1-4GlcCer (d18:1/17Z-26:1)

PropertiesImage
MNX_IDMNXM1102834 Image of MNXM1102834
referenceglycosphingo:JPKVHNKCPDPDFQ_CCVZCSGXSA_J
formulaC114H192N6O55
global charge-4
mol weight2526.777
InChIKeyJPKVHNKCPDPDFQ-CCVZCSGXSA-J
InChIInChI=1S/C114H196N6O55/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(133)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)57-160-104-91(149)90(148)94(75(55-126)163-104)166-106-93(151)102(175-114(110(158)159)49-69(137)82(118-62(6)131)100(173-114)88(146)74(54-125)169-112(108(154)155)47-67(135)80(116-60(4)129)98(171-112)85(143)71(139)51-122)95(76(56-127)164-106)167-103-83(119-63(7)132)96(89(147)77(165-103)58-161-111(107(152)153)46-66(134)79(115-59(3)128)97(170-111)84(142)70(138)50-121)168-105-92(150)101(87(145)73(53-124)162-105)174-113(109(156)157)48-68(136)81(117-61(5)130)99(172-113)86(144)72(140)52-123/h22-23,42,44,64-77,79-106,121-127,133-140,142-151H,8-21,24-41,43,45-58H2,1-7H3,(H,115,128)(H,116,129)(H,117,130)(H,118,131)(H,119,132)(H,120,141)(H,152,153)(H,154,155)(H,156,157)(H,158,159)/p-4/b23-22-,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
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=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/C114H196N6O55/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(133)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)57-160-104-91(149)90(148)94(75(55-126)163-104)166-106-93(151)102(175-114(110(158)159)49-69(137)82(118-62(6)131)100(173-114)88(146)74(54-125)169-112(108(154)155)47-67(135)80(116-60(4)129)98(171-112)85(143)71(139)51-122)95(76(56-127)164-106)167-103-83(119-63(7)132)96(89(147)77(165-103)58-161-111(107(152)153)46-66(134)79(115-59(3)128)97(170-111)84(142)70(138)50-121)168-105-92(150)101(87(145)73(53-124)162-105)174-113(109(156)157)48-68(136)81(117-61(5)130)99(172-113)86(144)72(140)52-123/h22-23,42,44,64-77,79-106,121-127,133-140,142-151H,8-21,24-41,43,45-58H2,1-7H3,(H,115,128)(H,116,129)(H,117,130)(H,118,131)(H,119,132)(H,120,141)(H,152,153)(H,154,155)(H,156,157)(H,158,159)/b23-22-,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 MNXM1102834
SMILES (mnx)[CH3:1][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20]/[CH:22]=[CH:23]\[CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][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]([CH2:57][O:160][C@H:104]1[C@H:91]([OH:149])[C@@H:90]([OH:148])[C@H:94]([O:166][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:137])[C@@H:82]([N:118]=[C:62]([CH3:6])[OH:131])[C@H:100]([C@@H:88]([C@@H:74]([CH2:54][OH:125])[O:169][C@:112]4([C:108](=[O:154])[OH:155])[CH2:47][C@H:67]([OH:135])[C@@H:80]([N:116]=[C:60]([CH3:4])[OH:129])[C@H:98]([C@@H:85]([C@@H:71]([CH2:51][OH:122])[OH:139])[OH:143])[O:171]4)[OH:146])[O:173]3)[C@@H:95]([O:167][C@H:103]3[C@H:83]([N:119]=[C:63]([CH3:7])[OH:132])[C@@H:96]([O:168][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:136])[C@@H:81]([N:117]=[C:61]([CH3:5])[OH:130])[C@H:99]([C@@H:86]([C@@H:72]([CH2:52][OH:123])[OH:140])[OH:144])[O:172]5)[C@@H:87]([OH:145])[C@@H:73]([CH2:53][OH:124])[O:162]4)[C@@H:89]([OH:147])[C@@H:77]([CH2:58][O:161][C@:111]4([C:107](=[O:152])[OH:153])[CH2:46][C@H:66]([OH:134])[C@@H:79]([N:115]=[C:59]([CH3:3])[OH:128])[C@H:97]([C@@H:84]([C@@H:70]([CH2:50][OH:121])[OH:138])[OH:142])[O:170]4)[O:165]3)[C@@H:76]([CH2:56][OH:127])[O:164]2)[C@@H:75]([CH2:55][OH:126])[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:133])[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
glycosphingo:JPKVHNKCPDPDFQ_CCVZCSGXSA_J
JPKVHNKCPDPDFQ-CCVZCSGXSA-J 		NeuAcalpha2-8NeuAcalpha2-3[NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-6)GalNacbeta1-4]Galbeta1-4GlcCer (d18:1/17Z-26:1)

lipidmaps:LMSP0601BJ08
lipidmapsM:LMSP0601BJ08
JPKVHNKCPDPDFQ-CCVZCSGXSA-N 		GQ1ba(d18:1/26:1(17Z))
Hex(3)-HexNAc-NeuAc(4)-Cer 44:2
NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z))
O2

SLM:000486050
slm:000486050
JPKVHNKCPDPDFQ-CCVZCSGXSA-J 		Ganglioside GQ1b alpha (d18:1(4E)/26:1(17Z))
GQ1b alpha(d18:1(4E)/26:1(17Z))
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-(17Z-hexacosenoyl)-sphing-4-enine