LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-3(Fucα1-4)GlcNAcβ1-3(Fucα1-3GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601DX04

Formula

C₉₇H₁₇₂N₄O₄₄

Exact Mass

Calculate m/z

2097.134456

Sum Composition

Hex(3)-HexNAc(2)-Fuc(2)-NeuAc-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)

BNSQUWJOVNQWOQ-HZEREPGBSA-N

InChi (Click to copy)

InChI=1S/C97H172N4O44/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-64(113)101-55(56(110)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)48-130-91-79(125)76(122)82(61(46-105)137-91)139-94-80(126)87(73(119)63(138-94)49-131-89-66(99-53(6)108)84(71(117)59(44-103)134-89)141-93-78(124)75(121)69(115)51(4)133-93)143-90-67(100-54(7)109)86(83(62(47-106)136-90)140-92-77(123)74(120)68(114)50(3)132-92)142-95-81(127)88(72(118)60(45-104)135-95)145-97(96(128)129)42-57(111)65(98-52(5)107)85(144-97)70(116)58(112)43-102/h38,40,50-51,55-63,65-95,102-106,110-112,114-127H,8-37,39,41-49H2,1-7H3,(H,98,107)(H,99,108)(H,100,109)(H,101,113)(H,128,129)/b40-38+/t50-,51-,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]3O[C@H](CO)[C@@H](O)[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](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@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=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