LIPID MAPS

Structure Database (LMSD)

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Common Name

X3 ganglioside(d18:1/16:0)

Systematic Name

NeuAcα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601FU01

Formula

C₁₁₁H₁₉₃N₅O₅₉

Exact Mass

Calculate m/z

2540.22558

Sum Composition

Hex(5)-HexNAc(3)-Fuc(2)-NeuAc-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

WILCXQLXSIUFNS-CTXKLDTLSA-N

InChi (Click to copy)

InChI=1S/C111H193N5O59/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-55(130)54(116-66(133)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)47-154-103-84(147)81(144)90(63(44-123)164-103)166-107-85(148)96(74(137)58(39-118)158-107)171-100-68(113-51(6)127)78(141)89(62(43-122)161-100)165-106-86(149)97(75(138)59(40-119)157-106)172-101-69(114-52(7)128)94(169-104-82(145)79(142)71(134)48(3)155-104)91(64(45-124)162-101)167-108-87(150)98(76(139)60(41-120)159-108)173-102-70(115-53(8)129)95(170-105-83(146)80(143)72(135)49(4)156-105)92(65(46-125)163-102)168-109-88(151)99(77(140)61(42-121)160-109)175-111(110(152)153)37-56(131)67(112-50(5)126)93(174-111)73(136)57(132)38-117/h33,35,48-49,54-65,67-109,117-125,130-132,134-151H,9-32,34,36-47H2,1-8H3,(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,133)(H,152,153)/b35-33+/t48-,49-,54+,55-,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,67-,68-,69-,70-,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+,111+/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC