LIPID MAPS

Structure Database (LMSD)

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Common Name

sialyl dimeric Lex(d18:1/24:1(15Z))

Systematic Name

NeuAcα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0601EW07

Formula

C₁₀₅H₁₈₄N₄O₄₉

Exact Mass

Calculate m/z

2285.202931

Sum Composition

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

MSEYCQRQHVQAIW-KNQMNUPASA-N

InChi (Click to copy)

InChI=1S/C105H184N4O49/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(123)109-58(59(120)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)52-141-98-83(135)80(132)87(65(49-114)149-98)150-101-84(136)93(75(127)62(46-111)144-101)155-96-70(107-56(6)118)91(153-99-81(133)78(130)72(124)53(3)142-99)88(66(50-115)147-96)151-102-85(137)94(76(128)63(47-112)145-102)156-97-71(108-57(7)119)92(154-100-82(134)79(131)73(125)54(4)143-100)89(67(51-116)148-97)152-103-86(138)95(77(129)64(48-113)146-103)158-105(104(139)140)44-60(121)69(106-55(5)117)90(157-105)74(126)61(122)45-110/h22-23,40,42,53-54,58-67,69-103,110-116,120-122,124-138H,8-21,24-39,41,43-52H2,1-7H3,(H,106,117)(H,107,118)(H,108,119)(H,109,123)(H,139,140)/b23-22-,42-40+/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](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@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=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