LIPID MAPS

Structure Database (LMSD)

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Common Name

X4 ganglioside(d18:1/26:0)

Systematic Name

NeuAcα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0601FW06

Formula

C₁₂₇H₂₂₃N₅O₆₃

Exact Mass

Calculate m/z

2826.43999

Sum Composition

Hex(5)-HexNAc(3)-Fuc(3)-NeuAc-Cer 44:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

YTZPDVHWXGTFPT-FATDFXHTSA-N

InChi (Click to copy)

InChI=1S/C127H223N5O63/c1-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-78(149)132-66(67(146)46-44-42-40-38-36-34-23-21-19-17-15-13-11-2)58-172-118-98(165)94(161)103(74(54-138)183-118)184-122-99(166)111(87(154)70(50-134)176-122)191-115-80(129-63(7)143)108(188-119-95(162)91(158)83(150)59(3)173-119)104(75(55-139)180-115)185-123-100(167)112(88(155)71(51-135)177-123)192-116-81(130-64(8)144)109(189-120-96(163)92(159)84(151)60(4)174-120)105(76(56-140)181-116)186-124-101(168)113(89(156)72(52-136)178-124)193-117-82(131-65(9)145)110(190-121-97(164)93(160)85(152)61(5)175-121)106(77(57-141)182-117)187-125-102(169)114(90(157)73(53-137)179-125)195-127(126(170)171)48-68(147)79(128-62(6)142)107(194-127)86(153)69(148)49-133/h44,46,59-61,66-77,79-125,133-141,146-148,150-169H,10-43,45,47-58H2,1-9H3,(H,128,142)(H,129,143)(H,130,144)(H,131,145)(H,132,149)(H,170,171)/b46-44+/t59-,60-,61-,66+,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-,104-,105-,106-,107-,108-,109-,110-,111+,112+,113+,114+,115+,116+,117+,118-,119-,120-,121-,122+,123+,124+,125+,127+/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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC