LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα1-2Galβ1-3GlcNAcβ1-3(Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0504AY03

Formula

C₉₈H₁₇₄N₄O₄₇

Exact Mass

Calculate m/z

2159.134851

Sum Composition

Hex(5)-HexNAc(3)-Fuc-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

MOLQVOZUDGIBTL-MCPVVLSQSA-N

InChi (Click to copy)

InChI=1S/C98H174N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(114)102-52(53(113)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-132-93-80(129)77(126)83(60(45-109)141-93)143-96-81(130)87(72(121)59(44-108)139-96)147-91-64(100-50(5)111)85(70(119)57(42-106)136-91)145-97-82(131)88(73(122)61(142-97)47-133-90-63(99-49(4)110)84(69(118)56(41-105)135-90)144-95-79(128)75(124)67(116)54(39-103)138-95)148-92-65(101-51(6)112)86(71(120)58(43-107)137-92)146-98-89(76(125)68(117)55(40-104)140-98)149-94-78(127)74(123)66(115)48(3)134-94/h35,37,48,52-61,63-98,103-109,113,115-131H,7-34,36,38-47H2,1-6H3,(H,99,110)(H,100,111)(H,101,112)(H,102,114)/b37-35+/t48-,52+,53-,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-,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]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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC