LIPID MAPS

Structure Database (LMSD)

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Common Name

X4 ganglioside(d18:1/16:0)

Systematic Name

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

Synonyms

LM ID

LMSP0601FW01

Formula

C₁₁₇H₂₀₃N₅O₆₃

Exact Mass

Calculate m/z

2686.28349

Sum Composition

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

ATSONGFTIBTXBO-USPNSYDPSA-N

InChi (Click to copy)

InChI=1S/C117H203N5O63/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-57(136)56(122-68(139)37-35-33-31-29-27-25-23-21-19-17-15-13-11-2)48-162-108-88(155)84(151)93(64(44-128)173-108)174-112-89(156)101(77(144)60(40-124)166-112)181-105-70(119-53(7)133)98(178-109-85(152)81(148)73(140)49(3)163-109)94(65(45-129)170-105)175-113-90(157)102(78(145)61(41-125)167-113)182-106-71(120-54(8)134)99(179-110-86(153)82(149)74(141)50(4)164-110)95(66(46-130)171-106)176-114-91(158)103(79(146)62(42-126)168-114)183-107-72(121-55(9)135)100(180-111-87(154)83(150)75(142)51(5)165-111)96(67(47-131)172-107)177-115-92(159)104(80(147)63(43-127)169-115)185-117(116(160)161)38-58(137)69(118-52(6)132)97(184-117)76(143)59(138)39-123/h34,36,49-51,56-67,69-115,123-131,136-138,140-159H,10-33,35,37-48H2,1-9H3,(H,118,132)(H,119,133)(H,120,134)(H,121,135)(H,122,139)(H,160,161)/b36-34+/t49-,50-,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-,112+,113+,114+,115+,117+/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC