LIPID MAPS

Structure Database (LMSD)

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Common Name

trimeric LeY-9(d18:1/24:1(15Z))

Systematic Name

Fucα1-2Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0505BA07

Formula

C₁₀₀H₁₇₇N₃O₄₅

Exact Mass

Calculate m/z

2140.165422

Sum Composition

Hex(4)-HexNAc(2)-Fuc(3)-Cer 42:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

CWUWBCCOXIWJMI-LBZZAAISSA-N

InChi (Click to copy)

InChI=1S/C100H177N3O45/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(113)103-56(57(112)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)50-131-94-81(128)77(124)84(61(47-107)140-94)141-98-82(129)89(71(118)59(45-105)135-98)146-92-65(101-54(6)110)87(144-95-78(125)73(120)67(114)51(3)132-95)85(62(48-108)138-92)142-99-83(130)90(72(119)60(46-106)136-99)147-93-66(102-55(7)111)88(145-96-79(126)74(121)68(115)52(4)133-96)86(63(49-109)139-93)143-100-91(76(123)70(117)58(44-104)137-100)148-97-80(127)75(122)69(116)53(5)134-97/h22-23,40,42,51-53,56-63,65-100,104-109,112,114-130H,8-21,24-39,41,43-50H2,1-7H3,(H,101,110)(H,102,111)(H,103,113)/b23-22-,42-40+/t51-,52-,53-,56+,57-,58-,59-,60-,61-,62-,63-,65-,66-,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+/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]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC