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Ganglioside GQ1b (d18:1(4E)/22:2(13Z,16Z))

PropertiesImage
MNX_IDMNXM524705 Image of MNXM524705
referenceslm:000486759
formulaC110H182N6O55
global charge-4
mol weight2468.653
InChIKeyFEACBYFSZWYUGE-OZNXUQLCSA-J
InChIInChI=1S/C110H186N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-74(137)116-60(61(130)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)54-156-100-87(145)86(144)90(72(52-123)159-100)161-102-89(147)98(171-110(106(154)155)45-65(134)78(114-58(6)128)96(169-110)85(143)71(51-122)165-108(104(150)151)43-63(132)76(112-56(4)126)94(167-108)81(139)67(136)47-118)91(73(53-124)160-102)162-99-79(115-59(7)129)92(82(140)68(48-119)157-99)163-101-88(146)97(83(141)69(49-120)158-101)170-109(105(152)153)44-64(133)77(113-57(5)127)95(168-109)84(142)70(50-121)164-107(103(148)149)42-62(131)75(111-55(3)125)93(166-107)80(138)66(135)46-117/h16,18,22-23,38,40,60-73,75-102,117-124,130-136,138-147H,8-15,17,19-21,24-37,39,41-54H2,1-7H3,(H,111,125)(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,137)(H,148,149)(H,150,151)(H,152,153)(H,154,155)/p-4/b18-16-,23-22-,40-38+/t60-,61+,62-,63-,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,75+,76+,77+,78+,79+,80+,81+,82-,83-,84+,85+,86+,87+,88+,89+,90+,91-,92+,93+,94+,95+,96+,97-,98+,99-,100+,101-,102-,107+,108+,109-,110-/m0/s1
SMILESCCCCC/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/C110H186N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-74(137)116-60(61(130)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)54-156-100-87(145)86(144)90(72(52-123)159-100)161-102-89(147)98(171-110(106(154)155)45-65(134)78(114-58(6)128)96(169-110)85(143)71(51-122)165-108(104(150)151)43-63(132)76(112-56(4)126)94(167-108)81(139)67(136)47-118)91(73(53-124)160-102)162-99-79(115-59(7)129)92(82(140)68(48-119)157-99)163-101-88(146)97(83(141)69(49-120)158-101)170-109(105(152)153)44-64(133)77(113-57(5)127)95(168-109)84(142)70(50-121)164-107(103(148)149)42-62(131)75(111-55(3)125)93(166-107)80(138)66(135)46-117/h16,18,22-23,38,40,60-73,75-102,117-124,130-136,138-147H,8-15,17,19-21,24-37,39,41-54H2,1-7H3,(H,111,125)(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,137)(H,148,149)(H,150,151)(H,152,153)(H,154,155)/b18-16-,23-22-,40-38+/t60-,61+,62-,63-,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,75+,76+,77+,78+,79+,80+,81+,82-,83-,84+,85+,86+,87+,88+,89+,90+,91-,92+,93+,94+,95+,96+,97-,98+,99-,100+,101-,102-,107+,108+,109-,110-/m0/s1 Image of MNXM524705
SMILES (mnx)[CH3:1][CH2:8][CH2:10][CH2:12][CH2:14]/[CH:16]=[CH:18]\[CH2:20]/[CH:22]=[CH:23]\[CH2:24][CH2:25][CH2:26][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][C:74](=[N:116][C@@H:60]([CH2:54][O:156][C@H:100]1[C@H:87]([OH:145])[C@@H:86]([OH:144])[C@H:90]([O:161][C@H:102]2[C@H:89]([OH:147])[C@@H:98]([O:171][C@:110]3([C:106](=[O:154])[OH:155])[CH2:45][C@H:65]([OH:134])[C@@H:78]([N:114]=[C:58]([CH3:6])[OH:128])[C@H:96]([C@@H:85]([C@@H:71]([CH2:51][OH:122])[O:165][C@:108]4([C:104](=[O:150])[OH:151])[CH2:43][C@H:63]([OH:132])[C@@H:76]([N:112]=[C:56]([CH3:4])[OH:126])[C@H:94]([C@@H:81]([C@@H:67]([CH2:47][OH:118])[OH:136])[OH:139])[O:167]4)[OH:143])[O:169]3)[C@@H:91]([O:162][C@H:99]3[C@H:79]([N:115]=[C:59]([CH3:7])[OH:129])[C@@H:92]([O:163][C@H:101]4[C@H:88]([OH:146])[C@@H:97]([O:170][C@:109]5([C:105](=[O:152])[OH:153])[CH2:44][C@H:64]([OH:133])[C@@H:77]([N:113]=[C:57]([CH3:5])[OH:127])[C@H:95]([C@@H:84]([C@@H:70]([CH2:50][OH:121])[O:164][C@:107]6([C:103](=[O:148])[OH:149])[CH2:42][C@H:62]([OH:131])[C@@H:75]([N:111]=[C:55]([CH3:3])[OH:125])[C@H:93]([C@@H:80]([C@@H:66]([CH2:46][OH:117])[OH:135])[OH:138])[O:166]6)[OH:142])[O:168]5)[C@@H:83]([OH:141])[C@@H:69]([CH2:49][OH:120])[O:158]4)[C@@H:82]([OH:140])[C@@H:68]([CH2:48][OH:119])[O:157]3)[C@@H:73]([CH2:53][OH:124])[O:160]2)[C@@H:72]([CH2:52][OH:123])[O:159]1)[C@@H:61](/[CH:40]=[CH:38]/[CH2:36][CH2:34][CH2:32][CH2:30][CH2:28][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:130])[OH:137]
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:000486759
slm:000486759
FEACBYFSZWYUGE-OZNXUQLCSA-J 		Ganglioside GQ1b (d18:1(4E)/22:2(13Z,16Z))
GQ1b(d18:1(4E)/22:2(13Z,16Z))
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-docosadienoyl)-sphing-4-enine