Search MNXref
 Feedback

Ganglioside GQ1b alpha (d18:1(4E)/20:4(8Z,11Z,14Z,17Z))

PropertiesImage
MNX_IDMNXM524784 Image of MNXM524784
referenceslm:000486001
formulaC108H174N6O55
global charge-4
mol weight2436.567
InChIKeyMECPPHNZYQKMJU-SQQBPRHSSA-J
InChIInChI=1S/C108H178N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-72(135)114-58(59(127)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)51-154-98-85(143)84(142)88(69(49-120)157-98)160-100-87(145)96(169-108(104(152)153)43-63(131)76(112-56(6)125)94(167-108)82(140)68(48-119)163-106(102(148)149)41-61(129)74(110-54(4)123)92(165-106)79(137)65(133)45-116)89(70(50-121)158-100)161-97-77(113-57(7)126)90(83(141)71(159-97)52-155-105(101(146)147)40-60(128)73(109-53(3)122)91(164-105)78(136)64(132)44-115)162-99-86(144)95(81(139)67(47-118)156-99)168-107(103(150)151)42-62(130)75(111-55(5)124)93(166-107)80(138)66(134)46-117/h10,12,16,18,22-23,25,27,36,38,58-71,73-100,115-121,127-134,136-145H,8-9,11,13-15,17,19-21,24,26,28-35,37,39-52H2,1-7H3,(H,109,122)(H,110,123)(H,111,124)(H,112,125)(H,113,126)(H,114,135)(H,146,147)(H,148,149)(H,150,151)(H,152,153)/p-4/b12-10-,18-16-,23-22-,27-25-,38-36+/t58-,59+,60-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,73+,74+,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-,105+,106+,107-,108-/m0/s1
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=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/C108H178N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-72(135)114-58(59(127)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)51-154-98-85(143)84(142)88(69(49-120)157-98)160-100-87(145)96(169-108(104(152)153)43-63(131)76(112-56(6)125)94(167-108)82(140)68(48-119)163-106(102(148)149)41-61(129)74(110-54(4)123)92(165-106)79(137)65(133)45-116)89(70(50-121)158-100)161-97-77(113-57(7)126)90(83(141)71(159-97)52-155-105(101(146)147)40-60(128)73(109-53(3)122)91(164-105)78(136)64(132)44-115)162-99-86(144)95(81(139)67(47-118)156-99)168-107(103(150)151)42-62(130)75(111-55(5)124)93(166-107)80(138)66(134)46-117/h10,12,16,18,22-23,25,27,36,38,58-71,73-100,115-121,127-134,136-145H,8-9,11,13-15,17,19-21,24,26,28-35,37,39-52H2,1-7H3,(H,109,122)(H,110,123)(H,111,124)(H,112,125)(H,113,126)(H,114,135)(H,146,147)(H,148,149)(H,150,151)(H,152,153)/b12-10-,18-16-,23-22-,27-25-,38-36+/t58-,59+,60-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,73+,74+,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-,105+,106+,107-,108-/m0/s1 Image of MNXM524784
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:27]\[CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][C:72](=[N:114][C@@H:58]([CH2:51][O:154][C@H:98]1[C@H:85]([OH:143])[C@@H:84]([OH:142])[C@H:88]([O:160][C@H:100]2[C@H:87]([OH:145])[C@@H:96]([O:169][C@:108]3([C:104](=[O:152])[OH:153])[CH2:43][C@H:63]([OH:131])[C@@H:76]([N:112]=[C:56]([CH3:6])[OH:125])[C@H:94]([C@@H:82]([C@@H:68]([CH2:48][OH:119])[O:163][C@:106]4([C:102](=[O:148])[OH:149])[CH2:41][C@H:61]([OH:129])[C@@H:74]([N:110]=[C:54]([CH3:4])[OH:123])[C@H:92]([C@@H:79]([C@@H:65]([CH2:45][OH:116])[OH:133])[OH:137])[O:165]4)[OH:140])[O:167]3)[C@@H:89]([O:161][C@H:97]3[C@H:77]([N:113]=[C:57]([CH3:7])[OH:126])[C@@H:90]([O:162][C@H:99]4[C@H:86]([OH:144])[C@@H:95]([O:168][C@:107]5([C:103](=[O:150])[OH:151])[CH2:42][C@H:62]([OH:130])[C@@H:75]([N:111]=[C:55]([CH3:5])[OH:124])[C@H:93]([C@@H:80]([C@@H:66]([CH2:46][OH:117])[OH:134])[OH:138])[O:166]5)[C@@H:81]([OH:139])[C@@H:67]([CH2:47][OH:118])[O:156]4)[C@@H:83]([OH:141])[C@@H:71]([CH2:52][O:155][C@:105]4([C:101](=[O:146])[OH:147])[CH2:40][C@H:60]([OH:128])[C@@H:73]([N:109]=[C:53]([CH3:3])[OH:122])[C@H:91]([C@@H:78]([C@@H:64]([CH2:44][OH:115])[OH:132])[OH:136])[O:164]4)[O:159]3)[C@@H:70]([CH2:50][OH:121])[O:158]2)[C@@H:69]([CH2:49][OH:120])[O:157]1)[C@@H:59](/[CH:38]=[CH:36]/[CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:127])[OH:135]
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:000486001
slm:000486001
MECPPHNZYQKMJU-SQQBPRHSSA-J 		Ganglioside GQ1b alpha (d18:1(4E)/20:4(8Z,11Z,14Z,17Z))
GQ1b alpha(d18:1(4E)/20:4(8Z,11Z,14Z,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-(8Z,11Z,14Z,17Z-eicosatetraenoyl)-sphing-4-enine