LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα1-2(GalNAcα1-3)Galβ1-4GlcNAcβ1-3(GalNAcα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0505DY04

Formula

C₁₁₆H₂₀₄N₆O₅₇

Exact Mass

Calculate m/z

2593.324899

Sum Composition

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

YIGMASQXKHFGIQ-ZVOLZPSMSA-N

InChi (Click to copy)

InChI=1S/C116H204N6O57/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-72(138)122-60(61(137)41-39-37-35-33-31-29-22-20-18-16-14-12-10-2)52-158-111-93(154)91(152)100(70(51-131)169-111)173-114-95(156)102(82(143)65(46-126)164-114)176-109-76(120-58(7)135)88(149)98(68(49-129)167-109)172-115-96(157)103(84(145)71(170-115)53-159-106-75(119-57(6)134)87(148)97(67(48-128)166-106)171-113-94(155)101(81(142)64(45-125)163-113)175-107-73(117-55(4)132)85(146)79(140)62(43-123)161-107)177-110-77(121-59(8)136)89(150)99(69(50-130)168-110)174-116-105(179-112-92(153)90(151)78(139)54(3)160-112)104(83(144)66(47-127)165-116)178-108-74(118-56(5)133)86(147)80(141)63(44-124)162-108/h39,41,54,60-71,73-116,123-131,137,139-157H,9-38,40,42-53H2,1-8H3,(H,117,132)(H,118,133)(H,119,134)(H,120,135)(H,121,136)(H,122,138)/b41-39+/t54-,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+,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]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]7NC(=O)C)[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@H]7O[C@H](CO)[C@H](O)[C@H](O)[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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC