LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα1-2Galβ1-3GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0504AX05

Formula

C₉₆H₁₇₂N₄O₄₂

Exact Mass

Calculate m/z

2053.144626

Sum Composition

Hex(4)-HexNAc(3)-Fuc-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

DFYUADYOAQRAAW-RVURIMTRSA-N

InChi (Click to copy)

InChI=1S/C96H172N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-64(111)100-55(56(110)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)49-127-92-80(124)78(122)83(62(48-106)135-92)137-94-81(125)86(73(117)61(47-105)133-94)140-90-66(98-53(5)108)84(71(115)59(45-103)131-90)138-95-82(126)87(74(118)63(136-95)50-128-89-65(97-52(4)107)75(119)69(113)57(43-101)130-89)141-91-67(99-54(6)109)85(72(116)60(46-104)132-91)139-96-88(77(121)70(114)58(44-102)134-96)142-93-79(123)76(120)68(112)51(3)129-93/h39,41,51,55-63,65-96,101-106,110,112-126H,7-38,40,42-50H2,1-6H3,(H,97,107)(H,98,108)(H,99,109)(H,100,111)/b41-39+/t51-,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+,96+/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](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[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]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC