LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0601EM04

Formula

C₉₇H₁₇₂N₄O₄₅

Exact Mass

Calculate m/z

2113.129371

Sum Composition

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

LFZMBIANFSAMNL-JEQKPYOESA-N

InChi (Click to copy)

InChI=1S/C97H172N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(115)101-54(55(112)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)49-131-91-77(125)75(123)82(62(47-107)138-91)140-94-78(126)86(70(118)58(43-103)134-94)143-89-66(99-52(5)110)73(121)81(61(46-106)136-89)139-93-79(127)87(71(119)59(44-104)133-93)144-90-67(100-53(6)111)85(83(63(48-108)137-90)141-92-76(124)74(122)68(116)50(3)132-92)142-95-80(128)88(72(120)60(45-105)135-95)146-97(96(129)130)41-56(113)65(98-51(4)109)84(145-97)69(117)57(114)42-102/h37,39,50,54-63,65-95,102-108,112-114,116-128H,7-36,38,40-49H2,1-6H3,(H,98,109)(H,99,110)(H,100,111)(H,101,115)(H,129,130)/b39-37+/t50-,54+,55-,56+,57-,58-,59-,60-,61-,62-,63-,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+,97+/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](C)[C@@H](O)[C@@H](O)[C@@H]6O)[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]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC