LIPID MAPS

Structure Database (LMSD)

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Common Name

Ley-A-9(d18:1/22:0)

Systematic Name

Fucα1-2Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0504AU04

Formula

C₉₈H₁₇₅N₃O₄₅

Exact Mass

Calculate m/z

2114.149772

Sum Composition

Hex(4)-HexNAc(2)-Fuc(3)-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

KGQBNSUKDXQTBP-VQECMRCLSA-N

InChi (Click to copy)

InChI=1S/C98H175N3O45/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-62(111)101-54(55(110)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)48-129-92-79(126)75(122)82(59(45-105)138-92)139-96-80(127)87(69(116)57(43-103)133-96)144-90-63(99-52(6)108)85(83(60(46-106)136-90)140-93-76(123)71(118)65(112)49(3)130-93)143-97-81(128)88(70(117)58(44-104)134-97)145-91-64(100-53(7)109)86(142-94-77(124)72(119)66(113)50(4)131-94)84(61(47-107)137-91)141-98-89(74(121)68(115)56(42-102)135-98)146-95-78(125)73(120)67(114)51(5)132-95/h38,40,49-51,54-61,63-98,102-107,110,112-128H,8-37,39,41-48H2,1-7H3,(H,99,108)(H,100,109)(H,101,111)/b40-38+/t49-,50-,51-,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-,90+,91+,92-,93-,94-,95-,96+,97+,98+/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](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@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](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]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC