LIPID MAPS

Structure Database (LMSD)

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Common Name

X3 ganglioside(d18:1/20:0)

Systematic Name

NeuAcα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601FV03

Formula

C₁₁₅H₂₀₁N₅O₅₉

Exact Mass

Calculate m/z

2596.28818

Sum Composition

Hex(5)-HexNAc(3)-Fuc(2)-NeuAc-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

UIJLUKSIUPXREY-IHZCDJQVSA-N

InChi (Click to copy)

InChI=1S/C115H201N5O59/c1-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-70(137)120-58(59(134)39-37-35-33-31-29-27-22-20-18-16-14-12-10-2)51-158-107-88(151)85(148)94(67(48-127)168-107)170-111-90(153)102(80(143)63(44-123)162-111)177-105-73(118-56(7)132)98(173-108-86(149)83(146)75(138)52(3)159-108)95(68(49-128)166-105)171-112-91(154)100(78(141)64(45-124)163-112)175-104-72(117-55(6)131)82(145)93(66(47-126)165-104)169-110-89(152)101(79(142)62(43-122)161-110)176-106-74(119-57(8)133)99(174-109-87(150)84(147)76(139)53(4)160-109)96(69(50-129)167-106)172-113-92(155)103(81(144)65(46-125)164-113)179-115(114(156)157)41-60(135)71(116-54(5)130)97(178-115)77(140)61(136)42-121/h37,39,52-53,58-69,71-113,121-129,134-136,138-155H,9-36,38,40-51H2,1-8H3,(H,116,130)(H,117,131)(H,118,132)(H,119,133)(H,120,137)(H,156,157)/b39-37+/t52-,53-,58+,59-,60+,61-,62-,63-,64-,65-,66-,67-,68-,69-,71-,72-,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+,101+,102+,103+,104+,105+,106+,107-,108-,109-,110+,111+,112+,113+,115+/m1/s1

SMILES (Click to copy)

[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@]9(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C9)C(O)=O)[C@H]8O)[C@H](O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[C@H]7NC(=O)C)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC