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Ganglioside GT1c (d18:1(4E)/34:6(16Z,19Z,22Z,25Z,28Z,31Z))

PropertiesImage
MNX_IDMNXM525378 Image of MNXM525378
referenceslm:000487365
formulaC111H182N5O47
global charge-3
mol weight2338.665
InChIKeyXWAIPBDAUSWALU-PIUDJCQQSA-K
InChIInChI=1S/C111H185N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-80(133)116-68(69(128)51-49-47-45-43-41-39-20-18-16-14-12-10-8-2)63-150-103-93(142)91(140)95(78(61-122)153-103)155-105-94(143)101(96(79(62-123)154-105)156-102-84(115-67(6)127)97(87(136)75(58-119)151-102)157-104-92(141)90(139)86(135)74(57-118)152-104)163-111(108(148)149)55-72(131)83(114-66(5)126)100(162-111)89(138)77(60-121)159-110(107(146)147)54-71(130)82(113-65(4)125)99(161-110)88(137)76(59-120)158-109(106(144)145)53-70(129)81(112-64(3)124)98(160-109)85(134)73(132)56-117/h9,11,15,17,21-22,24-25,27-28,30-31,49,51,68-79,81-105,117-123,128-132,134-143H,7-8,10,12-14,16,18-20,23,26,29,32-48,50,52-63H2,1-6H3,(H,112,124)(H,113,125)(H,114,126)(H,115,127)(H,116,133)(H,144,145)(H,146,147)(H,148,149)/p-3/b11-9-,17-15-,22-21-,25-24-,28-27-,31-30-,51-49+/t68-,69+,70-,71-,72-,73+,74+,75+,76+,77+,78+,79+,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-,109+,110+,111-/m0/s1
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=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@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](CO)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)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC
MNX internals
InChI (mnx)InChI=1/C111H185N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-80(133)116-68(69(128)51-49-47-45-43-41-39-20-18-16-14-12-10-8-2)63-150-103-93(142)91(140)95(78(61-122)153-103)155-105-94(143)101(96(79(62-123)154-105)156-102-84(115-67(6)127)97(87(136)75(58-119)151-102)157-104-92(141)90(139)86(135)74(57-118)152-104)163-111(108(148)149)55-72(131)83(114-66(5)126)100(162-111)89(138)77(60-121)159-110(107(146)147)54-71(130)82(113-65(4)125)99(161-110)88(137)76(59-120)158-109(106(144)145)53-70(129)81(112-64(3)124)98(160-109)85(134)73(132)56-117/h9,11,15,17,21-22,24-25,27-28,30-31,49,51,68-79,81-105,117-123,128-132,134-143H,7-8,10,12-14,16,18-20,23,26,29,32-48,50,52-63H2,1-6H3,(H,112,124)(H,113,125)(H,114,126)(H,115,127)(H,116,133)(H,144,145)(H,146,147)(H,148,149)/b11-9-,17-15-,22-21-,25-24-,28-27-,31-30-,51-49+/t68-,69+,70-,71-,72-,73+,74+,75+,76+,77+,78+,79+,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-,109+,110+,111-/m0/s1 Image of MNXM525378
SMILES (mnx)[CH3:1][CH2:7]/[CH:9]=[CH:11]\[CH2:13]/[CH:15]=[CH:17]\[CH2:19]/[CH:21]=[CH:22]\[CH2:23]/[CH:24]=[CH:25]\[CH2:26]/[CH:27]=[CH:28]\[CH2:29]/[CH:30]=[CH:31]\[CH2:32][CH2:33][CH2:34][CH2:35][CH2:36][CH2:37][CH2:38][CH2:40][CH2:42][CH2:44][CH2:46][CH2:48][CH2:50][CH2:52][C:80](=[N:116][C@@H:68]([CH2:63][O:150][C@H:103]1[C@H:93]([OH:142])[C@@H:91]([OH:140])[C@H:95]([O:155][C@H:105]2[C@H:94]([OH:143])[C@@H:101]([O:163][C@:111]3([C:108](=[O:148])[OH:149])[CH2:55][C@H:72]([OH:131])[C@@H:83]([N:114]=[C:66]([CH3:5])[OH:126])[C@H:100]([C@@H:89]([C@@H:77]([CH2:60][OH:121])[O:159][C@:110]4([C:107](=[O:146])[OH:147])[CH2:54][C@H:71]([OH:130])[C@@H:82]([N:113]=[C:65]([CH3:4])[OH:125])[C@H:99]([C@@H:88]([C@@H:76]([CH2:59][OH:120])[O:158][C@:109]5([C:106](=[O:144])[OH:145])[CH2:53][C@H:70]([OH:129])[C@@H:81]([N:112]=[C:64]([CH3:3])[OH:124])[C@H:98]([C@@H:85]([C@@H:73]([CH2:56][OH:117])[OH:132])[OH:134])[O:160]5)[OH:137])[O:161]4)[OH:138])[O:162]3)[C@@H:96]([O:156][C@H:102]3[C@H:84]([N:115]=[C:67]([CH3:6])[OH:127])[C@@H:97]([O:157][C@H:104]4[C@H:92]([OH:141])[C@@H:90]([OH:139])[C@@H:86]([OH:135])[C@@H:74]([CH2:57][OH:118])[O:152]4)[C@@H:87]([OH:136])[C@@H:75]([CH2:58][OH:119])[O:151]3)[C@@H:79]([CH2:62][OH:123])[O:154]2)[C@@H:78]([CH2:61][OH:122])[O:153]1)[C@@H:69](/[CH:51]=[CH:49]/[CH2:47][CH2:45][CH2:43][CH2:41][CH2:39][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:128])[OH:133]
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:000487365
slm:000487365
XWAIPBDAUSWALU-PIUDJCQQSA-K 		Ganglioside GT1c (d18:1(4E)/34:6(16Z,19Z,22Z,25Z,28Z,31Z))
GT1c(d18:1(4E)/34:6(16Z,19Z,22Z,25Z,28Z,31Z))
beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->')-N-(16Z,19Z,22Z,25Z,28Z,31Z-tetratriacontahexaenoyl)-sphing-4-enine