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Ganglioside GT1a alpha (d18:1(4E)/34:5(16Z,19Z,22Z,25Z,28Z))

PropertiesImage
MNX_IDMNXM525208 Image of MNXM525208
referenceslm:000485922
formulaC111H184N5O47
global charge-3
mol weight2340.681
InChIKeyWBPKTPOSJPCSHN-RHCLLLNISA-K
InChIInChI=1S/C111H187N5O47/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(134)116-68(69(127)51-49-47-45-43-41-39-20-18-16-14-12-10-8-2)62-150-103-91(141)90(140)94(77(60-121)153-103)156-105-93(143)101(163-111(108(148)149)55-72(130)83(114-66(5)125)99(161-111)87(137)75(133)58-119)95(78(61-122)154-105)157-102-84(115-67(6)126)96(89(139)79(155-102)63-151-109(106(144)145)53-70(128)81(112-64(3)123)97(159-109)85(135)73(131)56-117)158-104-92(142)100(88(138)76(59-120)152-104)162-110(107(146)147)54-71(129)82(113-65(4)124)98(160-110)86(136)74(132)57-118/h15,17,21-22,24-25,27-28,30-31,49,51,68-79,81-105,117-122,127-133,135-143H,7-14,16,18-20,23,26,29,32-48,50,52-63H2,1-6H3,(H,112,123)(H,113,124)(H,114,125)(H,115,126)(H,116,134)(H,144,145)(H,146,147)(H,148,149)/p-3/b17-15-,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
SMILESCCCCC/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@]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](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC
MNX internals
InChI (mnx)InChI=1/C111H187N5O47/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(134)116-68(69(127)51-49-47-45-43-41-39-20-18-16-14-12-10-8-2)62-150-103-91(141)90(140)94(77(60-121)153-103)156-105-93(143)101(163-111(108(148)149)55-72(130)83(114-66(5)125)99(161-111)87(137)75(133)58-119)95(78(61-122)154-105)157-102-84(115-67(6)126)96(89(139)79(155-102)63-151-109(106(144)145)53-70(128)81(112-64(3)123)97(159-109)85(135)73(131)56-117)158-104-92(142)100(88(138)76(59-120)152-104)162-110(107(146)147)54-71(129)82(113-65(4)124)98(160-110)86(136)74(132)57-118/h15,17,21-22,24-25,27-28,30-31,49,51,68-79,81-105,117-122,127-133,135-143H,7-14,16,18-20,23,26,29,32-48,50,52-63H2,1-6H3,(H,112,123)(H,113,124)(H,114,125)(H,115,126)(H,116,134)(H,144,145)(H,146,147)(H,148,149)/b17-15-,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 MNXM525208
SMILES (mnx)[CH3:1][CH2:7][CH2:9][CH2:11][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]([CH2:62][O:150][C@H:103]1[C@H:91]([OH:141])[C@@H:90]([OH:140])[C@H:94]([O:156][C@H:105]2[C@H:93]([OH:143])[C@@H:101]([O:163][C@:111]3([C:108](=[O:148])[OH:149])[CH2:55][C@H:72]([OH:130])[C@@H:83]([N:114]=[C:66]([CH3:5])[OH:125])[C@H:99]([C@@H:87]([C@@H:75]([CH2:58][OH:119])[OH:133])[OH:137])[O:161]3)[C@@H:95]([O:157][C@H:102]3[C@H:84]([N:115]=[C:67]([CH3:6])[OH:126])[C@@H:96]([O:158][C@H:104]4[C@H:92]([OH:142])[C@@H:100]([O:162][C@:110]5([C:107](=[O:146])[OH:147])[CH2:54][C@H:71]([OH:129])[C@@H:82]([N:113]=[C:65]([CH3:4])[OH:124])[C@H:98]([C@@H:86]([C@@H:74]([CH2:57][OH:118])[OH:132])[OH:136])[O:160]5)[C@@H:88]([OH:138])[C@@H:76]([CH2:59][OH:120])[O:152]4)[C@@H:89]([OH:139])[C@@H:79]([CH2:63][O:151][C@:109]4([C:106](=[O:144])[OH:145])[CH2:53][C@H:70]([OH:128])[C@@H:81]([N:112]=[C:64]([CH3:3])[OH:123])[C@H:97]([C@@H:85]([C@@H:73]([CH2:56][OH:117])[OH:131])[OH:135])[O:159]4)[O:155]3)[C@@H:78]([CH2:61][OH:122])[O:154]2)[C@@H:77]([CH2:60][OH:121])[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:127])[OH:134]
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:000485922
slm:000485922
WBPKTPOSJPCSHN-RHCLLLNISA-K 		Ganglioside GT1a alpha (d18:1(4E)/34:5(16Z,19Z,22Z,25Z,28Z))
GT1a alpha(d18:1(4E)/34:5(16Z,19Z,22Z,25Z,28Z))
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->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-(16Z,19Z,22Z,25Z,28Z-tetratriacontapentaenoyl)-sphing-4-enine