LIPID MAPS

Common Name

X3 ganglioside(d18:1/18:0)

Systematic Name

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

Synonyms

LM ID

LMSP0601FU02

Formula

C₁₁₃H₁₉₇N₅O₅₉

Exact Mass

Calculate m/z

2568.25688

Sum Composition

Hex(5)-HexNAc(3)-Fuc(2)-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)

WCXVWYMULDAOBB-SKALNESDSA-N

InChi (Click to copy)

InChI=1S/C113H197N5O59/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-68(135)118-56(57(132)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2)49-156-105-86(149)83(146)92(65(46-125)166-105)168-109-87(150)98(76(139)60(41-120)160-109)173-102-70(115-53(6)129)80(143)91(64(45-124)163-102)167-108-88(151)99(77(140)61(42-121)159-108)174-103-71(116-54(7)130)96(171-106-84(147)81(144)73(136)50(3)157-106)93(66(47-126)164-103)169-110-89(152)100(78(141)62(43-122)161-110)175-104-72(117-55(8)131)97(172-107-85(148)82(145)74(137)51(4)158-107)94(67(48-127)165-104)170-111-90(153)101(79(142)63(44-123)162-111)177-113(112(154)155)39-58(133)69(114-52(5)128)95(176-113)75(138)59(134)40-119/h35,37,50-51,56-67,69-111,119-127,132-134,136-153H,9-34,36,38-49H2,1-8H3,(H,114,128)(H,115,129)(H,116,130)(H,117,131)(H,118,135)(H,154,155)/b37-35+/t50-,51-,56+,57-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,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+,110+,111+,113+/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC