LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-3(Fucα1-4)GlcNAcβ1-3(Fucα1-3GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0601DX07

Formula

C₉₉H₁₇₄N₄O₄₄

Exact Mass

Calculate m/z

2123.150106

Sum Composition

Hex(3)-HexNAc(2)-Fuc(2)-NeuAc-Cer 42:2;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)

CSNLQULVJYJPML-WBWHLKHRSA-N

InChi (Click to copy)

InChI=1S/C99H174N4O44/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(115)103-57(58(112)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)50-132-93-81(127)78(124)84(63(48-107)139-93)141-96-82(128)89(75(121)65(140-96)51-133-91-68(101-55(6)110)86(73(119)61(46-105)136-91)143-95-80(126)77(123)71(117)53(4)135-95)145-92-69(102-56(7)111)88(85(64(49-108)138-92)142-94-79(125)76(122)70(116)52(3)134-94)144-97-83(129)90(74(120)62(47-106)137-97)147-99(98(130)131)44-59(113)67(100-54(5)109)87(146-99)72(118)60(114)45-104/h22-23,40,42,52-53,57-65,67-97,104-108,112-114,116-129H,8-21,24-39,41,43-51H2,1-7H3,(H,100,109)(H,101,110)(H,102,111)(H,103,115)(H,130,131)/b23-22-,42-40+/t52-,53-,57+,58-,59+,60-,61-,62-,63-,64-,65-,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+,99+/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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC