LIPID MAPS

Structure Database (LMSD)

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Common Name

X3 ganglioside(d18:1/24:0)

Systematic Name

NeuAcα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601FV05

Formula

C₁₁₉H₂₀₉N₅O₅₉

Exact Mass

Calculate m/z

2652.35078

Sum Composition

Hex(5)-HexNAc(3)-Fuc(2)-NeuAc-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

QYGVMRYVWWYOLV-RJPSGVORSA-N

InChi (Click to copy)

InChI=1S/C119H209N5O59/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-74(141)124-62(63(138)43-41-39-37-35-33-31-22-20-18-16-14-12-10-2)55-162-111-92(155)89(152)98(71(52-131)172-111)174-115-94(157)106(84(147)67(48-127)166-115)181-109-77(122-60(7)136)102(177-112-90(153)87(150)79(142)56(3)163-112)99(72(53-132)170-109)175-116-95(158)104(82(145)68(49-128)167-116)179-108-76(121-59(6)135)86(149)97(70(51-130)169-108)173-114-93(156)105(83(146)66(47-126)165-114)180-110-78(123-61(8)137)103(178-113-91(154)88(151)80(143)57(4)164-113)100(73(54-133)171-110)176-117-96(159)107(85(148)69(50-129)168-117)183-119(118(160)161)45-64(139)75(120-58(5)134)101(182-119)81(144)65(140)46-125/h41,43,56-57,62-73,75-117,125-133,138-140,142-159H,9-40,42,44-55H2,1-8H3,(H,120,134)(H,121,135)(H,122,136)(H,123,137)(H,124,141)(H,160,161)/b43-41+/t56-,57-,62+,63-,64+,65-,66-,67-,68-,69-,70-,71-,72-,73-,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]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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC