LIPID MAPS

Structure Database (LMSD)

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Common Name

sLea -Lex(d18:1/24:0)

Systematic Name

NeuAcα2-3Galβ1-3(Fucα1-4)GlcNAcβ1-3(Galβ1-4(Fucα1-3)GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601DO05

Formula

C₁₀₅H₁₈₆N₄O₄₉

Exact Mass

Calculate m/z

2287.218581

Sum Composition

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

OGJCWBDYVRELMD-MXKWEEMESA-N

InChi (Click to copy)

InChI=1S/C105H186N4O49/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(122)109-58(59(119)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)51-141-98-85(136)81(132)88(64(48-113)149-98)151-102-86(137)94(77(128)67(150-102)52-142-96-70(107-56(6)117)92(154-100-83(134)79(130)73(124)54(4)144-100)89(65(49-114)147-96)153-101-84(135)80(131)75(126)62(46-111)145-101)156-97-71(108-57(7)118)93(90(66(50-115)148-97)152-99-82(133)78(129)72(123)53(3)143-99)155-103-87(138)95(76(127)63(47-112)146-103)158-105(104(139)140)44-60(120)69(106-55(5)116)91(157-105)74(125)61(121)45-110/h40,42,53-54,58-67,69-103,110-115,119-121,123-138H,8-39,41,43-52H2,1-7H3,(H,106,116)(H,107,117)(H,108,118)(H,109,122)(H,139,140)/b42-40+/t53-,54-,58+,59-,60+,61-,62-,63-,64-,65-,66-,67-,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+,105+/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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[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](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC