LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα1-2Galβ1-3GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0504AX08

Formula

C₉₈H₁₇₄N₄O₄₂

Exact Mass

Calculate m/z

2079.160276

Sum Composition

Hex(4)-HexNAc(3)-Fuc-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

YABVXNIASCFDCL-URPHQYOTSA-N

InChi (Click to copy)

InChI=1S/C98H174N4O42/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(113)102-57(58(112)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)51-129-94-82(126)80(124)85(64(50-108)137-94)139-96-83(127)88(75(119)63(49-107)135-96)142-92-68(100-55(5)110)86(73(117)61(47-105)133-92)140-97-84(128)89(76(120)65(138-97)52-130-91-67(99-54(4)109)77(121)71(115)59(45-103)132-91)143-93-69(101-56(6)111)87(74(118)62(48-106)134-93)141-98-90(79(123)72(116)60(46-104)136-98)144-95-81(125)78(122)70(114)53(3)131-95/h21-22,41,43,53,57-65,67-98,103-108,112,114-128H,7-20,23-40,42,44-52H2,1-6H3,(H,99,109)(H,100,110)(H,101,111)(H,102,113)/b22-21-,43-41+/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+,94-,95-,96+,97+,98+/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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC