LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα1-2Galβ1-3GlcNAcβ1-3(Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0504AY04

Formula

C₁₀₀H₁₇₈N₄O₄₇

Exact Mass

Calculate m/z

2187.166151

Sum Composition

Hex(5)-HexNAc(3)-Fuc-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

XYUUIWMOTROLPF-ZSIBCKHBSA-N

InChi (Click to copy)

InChI=1S/C100H178N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(116)104-54(55(115)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-134-95-82(131)79(128)85(62(47-111)143-95)145-98-83(132)89(74(123)61(46-110)141-98)149-93-66(102-52(5)113)87(72(121)59(44-108)138-93)147-99-84(133)90(75(124)63(144-99)49-135-92-65(101-51(4)112)86(71(120)58(43-107)137-92)146-97-81(130)77(126)69(118)56(41-105)140-97)150-94-67(103-53(6)114)88(73(122)60(45-109)139-94)148-100-91(78(127)70(119)57(42-106)142-100)151-96-80(129)76(125)68(117)50(3)136-96/h37,39,50,54-63,65-100,105-111,115,117-133H,7-36,38,40-49H2,1-6H3,(H,101,112)(H,102,113)(H,103,114)(H,104,116)/b39-37+/t50-,54+,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-,97+,98+,99+,100+/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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC