LIPID MAPS

Structure Database (LMSD)

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Common Name

sialyl dimeric Lex(d18:1/22:0)

Systematic Name

NeuAcα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601EW04

Formula

C₁₀₃H₁₈₂N₄O₄₉

Exact Mass

Calculate m/z

2259.187281

Sum Composition

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

DEOOSZBUKPRIKO-OHTXNROHSA-N

InChi (Click to copy)

InChI=1S/C103H182N4O49/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-66(121)107-56(57(118)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)50-139-96-81(133)78(130)85(63(47-112)147-96)148-99-82(134)91(73(125)60(44-109)142-99)153-94-68(105-54(6)116)89(151-97-79(131)76(128)70(122)51(3)140-97)86(64(48-113)145-94)149-100-83(135)92(74(126)61(45-110)143-100)154-95-69(106-55(7)117)90(152-98-80(132)77(129)71(123)52(4)141-98)87(65(49-114)146-95)150-101-84(136)93(75(127)62(46-111)144-101)156-103(102(137)138)42-58(119)67(104-53(5)115)88(155-103)72(124)59(120)43-108/h38,40,51-52,56-65,67-101,108-114,118-120,122-136H,8-37,39,41-50H2,1-7H3,(H,104,115)(H,105,116)(H,106,117)(H,107,121)(H,137,138)/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+,103+/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC