LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3(Fucα1-2)Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601CY05

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

Classification

String Representations

InChiKey (Click to copy)

YTZZZNPFRAKHIO-NUJNUFHQSA-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)49-121-85-75(117)72(114)77(60(47-99)126-85)128-88-76(118)82(134-91(90(119)120)42-55(104)63(92-51(4)101)80(133-91)66(108)56(105)43-95)78(61(48-100)127-88)129-84-64(93-52(5)102)79(68(110)58(45-97)123-84)130-89-83(132-86-73(115)70(112)65(107)50(3)122-86)81(69(111)59(46-98)125-89)131-87-74(116)71(113)67(109)57(44-96)124-87/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]3O[C@H](CO)[C@H](O)[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](O)[C@H]5O)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC