LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601GH05

Formula

C₉₁H₁₆₃N₃O₄₀

Exact Mass

Calculate m/z

1938.081297

Sum Composition

Hex(4)-HexNAc-Fuc-NeuAc-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Main

Classification

String Representations

InChiKey (Click to copy)

BXIFSTUANHNQNA-DRIITCFCSA-N

InChi (Click to copy)

InChI=1S/C91H163N3O40/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(106)94-53(54(103)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-121-85-73(115)71(113)77(60(47-99)127-85)128-87-75(117)82(68(110)58(45-97)123-87)132-88-74(116)81(67(109)57(44-96)124-88)131-84-64(93-52(5)102)80(130-86-72(114)70(112)65(107)50(3)122-86)78(61(48-100)126-84)129-89-76(118)83(69(111)59(46-98)125-89)134-91(90(119)120)42-55(104)63(92-51(4)101)79(133-91)66(108)56(105)43-95/h38,40,50,53-61,63-89,95-100,103-105,107-118H,6-37,39,41-49H2,1-5H3,(H,92,101)(H,93,102)(H,94,106)(H,119,120)/b40-38+/t50-,53+,54-,55+,56-,57-,58-,59-,60-,61-,63-,64-,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+,91+/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](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@]6(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C6)C(O)=O)[C@H]5O)[C@H](O[C@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC