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Ganglioside GT1b (d18:1(4E)/32:6(14Z,17Z,20Z,23Z,26Z,29Z))

PropertiesImage
MNX_IDMNXM525290 Image of MNXM525290
referenceslm:000486340
formulaC109H178N5O47
global charge-3
mol weight2310.611
InChIKeySHDUYCNGSUMKRV-CUWQUWSCSA-K
InChIInChI=1S/C109H181N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-78(132)114-66(67(126)49-47-45-43-41-39-37-20-18-16-14-12-10-8-2)61-148-101-89(139)88(138)92(76(59-120)151-101)153-103-91(141)99(161-109(106(146)147)53-70(129)81(112-64(5)124)97(159-109)87(137)75(58-119)156-107(104(142)143)51-68(127)79(110-62(3)122)95(157-107)83(133)71(130)54-115)93(77(60-121)152-103)154-100-82(113-65(6)125)94(85(135)73(56-117)149-100)155-102-90(140)98(86(136)74(57-118)150-102)160-108(105(144)145)52-69(128)80(111-63(4)123)96(158-108)84(134)72(131)55-116/h9,11,15,17,21-22,24-25,27-28,30-31,47,49,66-77,79-103,115-121,126-131,133-141H,7-8,10,12-14,16,18-20,23,26,29,32-46,48,50-61H2,1-6H3,(H,110,122)(H,111,123)(H,112,124)(H,113,125)(H,114,132)(H,142,143)(H,144,145)(H,146,147)/p-3/b11-9-,17-15-,22-21-,25-24-,28-27-,31-30-,49-47+/t66-,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-,107+,108-,109-/m0/s1
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=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](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/C109H181N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-78(132)114-66(67(126)49-47-45-43-41-39-37-20-18-16-14-12-10-8-2)61-148-101-89(139)88(138)92(76(59-120)151-101)153-103-91(141)99(161-109(106(146)147)53-70(129)81(112-64(5)124)97(159-109)87(137)75(58-119)156-107(104(142)143)51-68(127)79(110-62(3)122)95(157-107)83(133)71(130)54-115)93(77(60-121)152-103)154-100-82(113-65(6)125)94(85(135)73(56-117)149-100)155-102-90(140)98(86(136)74(57-118)150-102)160-108(105(144)145)52-69(128)80(111-63(4)123)96(158-108)84(134)72(131)55-116/h9,11,15,17,21-22,24-25,27-28,30-31,47,49,66-77,79-103,115-121,126-131,133-141H,7-8,10,12-14,16,18-20,23,26,29,32-46,48,50-61H2,1-6H3,(H,110,122)(H,111,123)(H,112,124)(H,113,125)(H,114,132)(H,142,143)(H,144,145)(H,146,147)/b11-9-,17-15-,22-21-,25-24-,28-27-,31-30-,49-47+/t66-,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-,107+,108-,109-/m0/s1 Image of MNXM525290
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][CH2:38][CH2:40][CH2:42][CH2:44][CH2:46][CH2:48][CH2:50][C:78](=[N:114][C@@H:66]([CH2:61][O:148][C@H:101]1[C@H:89]([OH:139])[C@@H:88]([OH:138])[C@H:92]([O:153][C@H:103]2[C@H:91]([OH:141])[C@@H:99]([O:161][C@:109]3([C:106](=[O:146])[OH:147])[CH2:53][C@H:70]([OH:129])[C@@H:81]([N:112]=[C:64]([CH3:5])[OH:124])[C@H:97]([C@@H:87]([C@@H:75]([CH2:58][OH:119])[O:156][C@:107]4([C:104](=[O:142])[OH:143])[CH2:51][C@H:68]([OH:127])[C@@H:79]([N:110]=[C:62]([CH3:3])[OH:122])[C@H:95]([C@@H:83]([C@@H:71]([CH2:54][OH:115])[OH:130])[OH:133])[O:157]4)[OH:137])[O:159]3)[C@@H:93]([O:154][C@H:100]3[C@H:82]([N:113]=[C:65]([CH3:6])[OH:125])[C@@H:94]([O:155][C@H:102]4[C@H:90]([OH:140])[C@@H:98]([O:160][C@:108]5([C:105](=[O:144])[OH:145])[CH2:52][C@H:69]([OH:128])[C@@H:80]([N:111]=[C:63]([CH3:4])[OH:123])[C@H:96]([C@@H:84]([C@@H:72]([CH2:55][OH:116])[OH:131])[OH:134])[O:158]5)[C@@H:86]([OH:136])[C@@H:74]([CH2:57][OH:118])[O:150]4)[C@@H:85]([OH:135])[C@@H:73]([CH2:56][OH:117])[O:149]3)[C@@H:77]([CH2:60][OH:121])[O:152]2)[C@@H:76]([CH2:59][OH:120])[O:151]1)[C@@H:67](/[CH:49]=[CH:47]/[CH2:45][CH2:43][CH2:41][CH2:39][CH2:37][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:126])[OH:132]
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:000486340
slm:000486340
SHDUYCNGSUMKRV-CUWQUWSCSA-K 		Ganglioside GT1b (d18:1(4E)/32:6(14Z,17Z,20Z,23Z,26Z,29Z))
GT1b(d18:1(4E)/32:6(14Z,17Z,20Z,23Z,26Z,29Z))
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-(14Z,17Z,20Z,23Z,26Z,29Z-dotriacontahexaenoyl)-sphing-4-enine