LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0505AY05

Formula

C₁₁₆H₂₀₅N₅O₅₆

Exact Mass

Calculate m/z

2564.334735

Sum Composition

Hex(5)-HexNAc(4)-Fuc(2)-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)

VLJHIKRTEZHHMO-XIJGQJGGSA-N

InChi (Click to copy)

InChI=1S/C116H205N5O56/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(136)121-61(62(135)43-41-39-37-35-33-31-22-20-18-16-14-12-10-2)54-156-110-93(153)90(150)98(71(53-130)167-110)169-114-95(155)101(82(142)66(48-125)162-114)173-107-74(118-58(6)132)86(146)96(69(51-128)165-107)168-113-94(154)100(81(141)65(47-124)161-113)172-108-75(119-59(7)133)87(147)97(70(52-129)166-108)170-115-104(176-111-91(151)88(148)77(137)55(3)157-111)103(84(144)67(49-126)163-115)175-109-76(120-60(8)134)99(80(140)64(46-123)160-109)171-116-105(177-112-92(152)89(149)78(138)56(4)158-112)102(83(143)68(50-127)164-116)174-106-73(117-57(5)131)85(145)79(139)63(45-122)159-106/h41,43,55-56,61-71,73-116,122-130,135,137-155H,9-40,42,44-54H2,1-8H3,(H,117,131)(H,118,132)(H,119,133)(H,120,134)(H,121,136)/b43-41+/t55-,56-,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+,116+/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](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9NC(=O)C)[C@H]8O[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]6O[C@H](C)[C@@H](O)[C@@H](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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC