LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-3(Fucα1-4)GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0601DM06

Formula

C₉₅H₁₇₀N₄O₄₀

Exact Mass

Calculate m/z

2007.139146

Sum Composition

Hex(3)-HexNAc(2)-Fuc-NeuAc-Cer 44:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

MUJLDFWHDXSBCM-FMHSVEAUSA-N

InChi (Click to copy)

InChI=1S/C95H170N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-66(111)99-57(58(108)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)51-126-90-79(121)77(119)82(63(49-103)132-90)134-92-80(122)86(74(116)65(133-92)52-127-88-68(97-55(5)106)75(117)72(114)61(47-101)129-88)137-89-69(98-56(6)107)85(83(64(50-104)131-89)135-91-78(120)76(118)70(112)53(3)128-91)136-93-81(123)87(73(115)62(48-102)130-93)139-95(94(124)125)45-59(109)67(96-54(4)105)84(138-95)71(113)60(110)46-100/h41,43,53,57-65,67-93,100-104,108-110,112-123H,7-40,42,44-52H2,1-6H3,(H,96,105)(H,97,106)(H,98,107)(H,99,111)(H,124,125)/b43-41+/t53-,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+,95+/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]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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC