LIPID MAPS

Common Name

X3 ganglioside(d18:1/22:0)

Systematic Name

NeuAcα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601FU04

Formula

C₁₁₇H₂₀₅N₅O₅₉

Exact Mass

Calculate m/z

2624.31948

Sum Composition

Hex(5)-HexNAc(3)-Fuc(2)-NeuAc-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

OUZABVOFYBDVSP-PVRYMHQESA-N

InChi (Click to copy)

InChI=1S/C117H205N5O59/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-72(139)122-60(61(136)41-39-37-35-33-31-29-22-20-18-16-14-12-10-2)53-160-109-90(153)87(150)96(69(50-129)170-109)172-113-91(154)102(80(143)64(45-124)164-113)177-106-74(119-57(6)133)84(147)95(68(49-128)167-106)171-112-92(155)103(81(144)65(46-125)163-112)178-107-75(120-58(7)134)100(175-110-88(151)85(148)77(140)54(3)161-110)97(70(51-130)168-107)173-114-93(156)104(82(145)66(47-126)165-114)179-108-76(121-59(8)135)101(176-111-89(152)86(149)78(141)55(4)162-111)98(71(52-131)169-108)174-115-94(157)105(83(146)67(48-127)166-115)181-117(116(158)159)43-62(137)73(118-56(5)132)99(180-117)79(142)63(138)44-123/h39,41,54-55,60-71,73-115,123-131,136-138,140-157H,9-38,40,42-53H2,1-8H3,(H,118,132)(H,119,133)(H,120,134)(H,121,135)(H,122,139)(H,158,159)/b41-39+/t54-,55-,60+,61-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-,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+,114+,115+,117+/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]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC