LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

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

Synonyms

LM ID

LMSP0504BD08

Formula

C₉₀H₁₆₁N₃O₃₇

Exact Mass

Calculate m/z

1876.080902

Sum Composition

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

YQWBHBGLLCFWAG-IHUVDZEMSA-N

InChi (Click to copy)

InChI=1S/C90H161N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(103)93-54(55(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-117-86-75(114)72(111)79(60(48-98)124-86)126-89-76(115)83(68(107)57(45-95)120-89)130-85-64(92-53(5)101)81(80(61(49-99)123-85)127-87-73(112)70(109)65(104)51(3)118-87)128-90-77(116)82(67(106)58(46-96)121-90)129-84-63(91-52(4)100)69(108)78(59(47-97)122-84)125-88-74(113)71(110)66(105)56(44-94)119-88/h20-21,40,42,51,54-61,63-90,94-99,102,104-116H,6-19,22-39,41,43-50H2,1-5H3,(H,91,100)(H,92,101)(H,93,103)/b21-20-,42-40+/t51-,54+,55-,56-,57-,58-,59-,60-,61-,63-,64-,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+/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]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@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[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