LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0505CH04

Formula

C₁₀₆H₁₈₈N₄O₅₁

Exact Mass

Calculate m/z

2333.224061

Sum Composition

Hex(5)-HexNAc(3)-Fuc(2)-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

JDYNRKRZTSOOPW-WXFAXJMESA-N

InChi (Click to copy)

InChI=1S/C106H188N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-66(123)110-56(57(122)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)50-142-100-84(138)80(134)89(63(47-116)152-100)154-105-86(140)96(75(129)60(44-113)147-105)161-99-69(109-55(7)121)93(158-102-82(136)78(132)71(125)52(4)144-102)91(65(49-118)151-99)156-106-87(141)94(73(127)61(45-114)148-106)159-97-67(107-53(5)119)76(130)88(62(46-115)149-97)153-104-85(139)95(74(128)59(43-112)146-104)160-98-68(108-54(6)120)92(157-101-81(135)77(131)70(124)51(3)143-101)90(64(48-117)150-98)155-103-83(137)79(133)72(126)58(42-111)145-103/h38,40,51-52,56-65,67-106,111-118,122,124-141H,8-37,39,41-50H2,1-7H3,(H,107,119)(H,108,120)(H,109,121)(H,110,123)/b40-38+/t51-,52-,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,67-,68-,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+/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@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]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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC