LIPID MAPS

Structure Database (LMSD)

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Common Name

X4 ganglioside(d18:1/18:0)

Systematic Name

NeuAcα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601FW02

Formula

C₁₁₉H₂₀₇N₅O₆₃

Exact Mass

Calculate m/z

2714.31479

Sum Composition

Hex(5)-HexNAc(3)-Fuc(3)-NeuAc-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

LILJCMSYTKHMRL-INSRXGPUSA-N

InChi (Click to copy)

InChI=1S/C119H207N5O63/c1-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-70(141)124-58(59(138)38-36-34-32-30-28-26-23-21-19-17-15-13-11-2)50-164-110-90(157)86(153)95(66(46-130)175-110)176-114-91(158)103(79(146)62(42-126)168-114)183-107-72(121-55(7)135)100(180-111-87(154)83(150)75(142)51(3)165-111)96(67(47-131)172-107)177-115-92(159)104(80(147)63(43-127)169-115)184-108-73(122-56(8)136)101(181-112-88(155)84(151)76(143)52(4)166-112)97(68(48-132)173-108)178-116-93(160)105(81(148)64(44-128)170-116)185-109-74(123-57(9)137)102(182-113-89(156)85(152)77(144)53(5)167-113)98(69(49-133)174-109)179-117-94(161)106(82(149)65(45-129)171-117)187-119(118(162)163)40-60(139)71(120-54(6)134)99(186-119)78(145)61(140)41-125/h36,38,51-53,58-69,71-117,125-133,138-140,142-161H,10-35,37,39-50H2,1-9H3,(H,120,134)(H,121,135)(H,122,136)(H,123,137)(H,124,141)(H,162,163)/b38-36+/t51-,52-,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-,114+,115+,116+,117+,119+/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]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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC