LIPID MAPS

Structure Database (LMSD)

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Common Name

sLea -Lex(d18:1/18:0)

Systematic Name

NeuAcα2-3Galβ1-3(Fucα1-4)GlcNAcβ1-3(Galβ1-4(Fucα1-3)GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601DO02

Formula

C₉₉H₁₇₄N₄O₄₉

Exact Mass

Calculate m/z

2203.124681

Sum Composition

Hex(4)-HexNAc(2)-Fuc(2)-NeuAc-Cer 36:1;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

SVMZFQIMXSIEKE-OWJSCZQBSA-N

InChi (Click to copy)

InChI=1S/C99H174N4O49/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-62(116)103-52(53(113)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)45-135-92-79(130)75(126)82(58(42-107)143-92)145-96-80(131)88(71(122)61(144-96)46-136-90-64(101-50(6)111)86(148-94-77(128)73(124)67(118)48(4)138-94)83(59(43-108)141-90)147-95-78(129)74(125)69(120)56(40-105)139-95)150-91-65(102-51(7)112)87(84(60(44-109)142-91)146-93-76(127)72(123)66(117)47(3)137-93)149-97-81(132)89(70(121)57(41-106)140-97)152-99(98(133)134)38-54(114)63(100-49(5)110)85(151-99)68(119)55(115)39-104/h34,36,47-48,52-61,63-97,104-109,113-115,117-132H,8-33,35,37-46H2,1-7H3,(H,100,110)(H,101,111)(H,102,112)(H,103,116)(H,133,134)/b36-34+/t47-,48-,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+,99+/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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[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@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC