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Ganglioside GT2 (d18:0/20:0)

PropertiesImage
MNX_IDMNXM54696 Image of MNXM54696
referencehmdb:HMDB0012028
formulaC92H162N4O42
global charge0
mol weight1996.294
InChIKeyMIOYXQUDLLYMSX-UARLSFGXSA-N
InChIInChI=1S/C92H162N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-66(112)96-55(56(107)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)49-127-85-76(119)75(118)78(64(47-101)129-85)131-86-77(120)83(79(65(48-102)130-86)132-84-54(39-50(3)103)70(113)72(115)61(44-98)128-84)138-92(89(125)126)42-59(110)69(95-53(6)106)82(137-92)74(117)63(46-100)134-91(88(123)124)41-58(109)68(94-52(5)105)81(136-91)73(116)62(45-99)133-90(87(121)122)40-57(108)67(93-51(4)104)80(135-90)71(114)60(111)43-97/h54-65,67-86,97-102,107-111,113-120H,7-49H2,1-6H3,(H,93,104)(H,94,105)(H,95,106)(H,96,112)(H,121,122)(H,123,124)(H,125,126)/t54-,55+,56-,57+,58+,59+,60-,61-,62-,63-,64-,65-,67-,68-,69-,70-,71-,72+,73-,74-,75-,76-,77-,78-,79+,80?,81?,82?,83-,84+,85-,86+,90-,91-,92+/m1/s1
SMILESCCCCCCCCCCCCCCCCCCCC(=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]3CC(C)=O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@@H](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@@H](CO)O[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O5)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
MNX internals
InChI (mnx)InChI=1/C92H162N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-66(112)96-55(56(107)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)49-127-85-76(119)75(118)78(64(47-101)129-85)131-86-77(120)83(79(65(48-102)130-86)132-84-54(39-50(3)103)70(113)72(115)61(44-98)128-84)138-92(89(125)126)42-59(110)69(95-53(6)106)82(137-92)74(117)63(46-100)134-91(88(123)124)41-58(109)68(94-52(5)105)81(136-91)73(116)62(45-99)133-90(87(121)122)40-57(108)67(93-51(4)104)80(135-90)71(114)60(111)43-97/h54-65,67-86,97-102,107-111,113-120H,7-49H2,1-6H3,(H,93,104)(H,94,105)(H,95,106)(H,96,112)(H,121,122)(H,123,124)(H,125,126)/t54-,55+,56-,57+,58+,59+,60-,61-,62-,63-,64-,65-,67-,68-,69-,70-,71-,72+,73-,74-,75-,76-,77-,78-,79+,80?,81?,82?,83-,84+,85-,86+,90-,91-,92+/m1/s1 Image of MNXM54696
SMILES (mnx)[CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][CH2:23][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][C:66](=[N:96][C@@H:55]([CH2:49][O:127][C@H:85]1[C@H:76]([OH:119])[C@@H:75]([OH:118])[C@H:78]([O:131][C@H:86]2[C@H:77]([OH:120])[C@@H:83]([O:138][C@:92]3([C:89](=[O:125])[OH:126])[CH2:42][C@H:59]([OH:110])[C@@H:69]([N:95]=[C:53]([CH3:6])[OH:106])[CH:82]([C@@H:74]([C@@H:63]([CH2:46][OH:100])[O:134][C@:91]4([C:88](=[O:123])[OH:124])[CH2:41][C@H:58]([OH:109])[C@@H:68]([N:94]=[C:52]([CH3:5])[OH:105])[CH:81]([C@@H:73]([C@@H:62]([CH2:45][OH:99])[O:133][C@:90]5([C:87](=[O:121])[OH:122])[CH2:40][C@H:57]([OH:108])[C@@H:67]([N:93]=[C:51]([CH3:4])[OH:104])[CH:80]([C@@H:71]([C@@H:60]([CH2:43][OH:97])[OH:111])[OH:114])[O:135]5)[OH:116])[O:136]4)[OH:117])[O:137]3)[C@@H:79]([O:132][C@H:84]3[C@H:54]([CH2:39][C:50]([CH3:3])=[O:103])[C@@H:70]([OH:113])[C@@H:72]([OH:115])[C@@H:61]([CH2:44][OH:98])[O:128]3)[C@@H:65]([CH2:48][OH:102])[O:130]2)[C@@H:64]([CH2:47][OH:101])[O:129]1)[C@@H:56]([CH2:37][CH2:35][CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:107])[OH:112]
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
hmdb:HMDB0012028
MIOYXQUDLLYMSX-UARLSFGXSA-N
Ganglioside GT2 (d18:0/20:0)
(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxyicosylidene)amino]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-icosanamidooctadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid

hmdb:HMDB12028
secondary/obsolete/fantasy identifier