LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3(Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601FZ04

Formula

C₁₁₇H₂₀₅N₅O₆₀

Exact Mass

Calculate m/z

2640.314395

Sum Composition

Hex(6)-HexNAc(3)-Fuc-NeuAc-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

SYFGQIWAXKXLSY-JKKZLIOPSA-N

InChi (Click to copy)

InChI=1S/C117H205N5O60/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-72(139)122-59(60(136)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)52-161-109-92(155)89(152)99(70(51-131)171-109)175-112-93(156)101(80(143)64(45-125)165-112)177-107-75(120-57(6)134)85(148)96(68(49-129)169-107)173-113-94(157)102(178-108-76(121-58(7)135)86(149)97(69(50-130)170-108)174-114-95(158)103(81(144)65(46-126)166-114)182-117(116(159)160)42-61(137)73(118-55(4)132)100(181-117)78(141)62(138)43-123)83(146)71(172-113)53-162-106-74(119-56(5)133)84(147)98(67(48-128)168-106)176-115-105(180-110-90(153)87(150)77(140)54(3)163-110)104(82(145)66(47-127)167-115)179-111-91(154)88(151)79(142)63(44-124)164-111/h38,40,54,59-71,73-115,123-131,136-138,140-158H,8-37,39,41-53H2,1-7H3,(H,118,132)(H,119,133)(H,120,134)(H,121,135)(H,122,139)(H,159,160)/b40-38+/t54-,59+,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+,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]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](O)[C@H]7O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(=O)C)[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@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=O)[C@H]6O)[C@H](O)[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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC