LIPID MAPS

Structure Database (LMSD)

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Common Name

X4 ganglioside(d18:1/20:0)

Systematic Name

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

Synonyms

LM ID

LMSP0601FW03

Formula

C₁₂₁H₂₁₁N₅O₆₃

Exact Mass

Calculate m/z

2742.34609

Sum Composition

Hex(5)-HexNAc(3)-Fuc(3)-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)

KQRONRRNUJWMSB-SSPZWFEXSA-N

InChi (Click to copy)

InChI=1S/C121H211N5O63/c1-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-72(143)126-60(61(140)40-38-36-34-32-30-28-23-21-19-17-15-13-11-2)52-166-112-92(159)88(155)97(68(48-132)177-112)178-116-93(160)105(81(148)64(44-128)170-116)185-109-74(123-57(7)137)102(182-113-89(156)85(152)77(144)53(3)167-113)98(69(49-133)174-109)179-117-94(161)106(82(149)65(45-129)171-117)186-110-75(124-58(8)138)103(183-114-90(157)86(153)78(145)54(4)168-114)99(70(50-134)175-110)180-118-95(162)107(83(150)66(46-130)172-118)187-111-76(125-59(9)139)104(184-115-91(158)87(154)79(146)55(5)169-115)100(71(51-135)176-111)181-119-96(163)108(84(151)67(47-131)173-119)189-121(120(164)165)42-62(141)73(122-56(6)136)101(188-121)80(147)63(142)43-127/h38,40,53-55,60-71,73-119,127-135,140-142,144-163H,10-37,39,41-52H2,1-9H3,(H,122,136)(H,123,137)(H,124,138)(H,125,139)(H,126,143)(H,164,165)/b40-38+/t53-,54-,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-,116+,117+,118+,119+,121+/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC