LIPID MAPS

Structure Database (LMSD)

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Common Name

sialyl-Lex(d18:1/24:0)

Systematic Name

NeuAcα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601EE05

Formula

C₈₅H₁₅₃N₃O₃₅

Exact Mass

Calculate m/z

1776.028472

Sum Composition

Hex(3)-HexNAc-Fuc-NeuAc-Cer 42:1;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

Reactions

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String Representations

InChiKey (Click to copy)

XTRAURPSZVGKNT-GQJBLTRDSA-N

InChi (Click to copy)

InChI=1S/C85H153N3O35/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(99)88-52(53(96)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-112-80-70(107)68(105)73(58(46-92)117-80)118-82-71(108)77(65(102)56(44-90)114-82)121-79-62(87-51(5)95)76(120-81-69(106)67(104)63(100)49(3)113-81)74(59(47-93)116-79)119-83-72(109)78(66(103)57(45-91)115-83)123-85(84(110)111)42-54(97)61(86-50(4)94)75(122-85)64(101)55(98)43-89/h38,40,49,52-59,61-83,89-93,96-98,100-109H,6-37,39,41-48H2,1-5H3,(H,86,94)(H,87,95)(H,88,99)(H,110,111)/b40-38+/t49-,52+,53-,54+,55-,56-,57-,58-,59-,61-,62-,63-,64-,65+,66+,67-,68-,69+,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80-,81-,82+,83+,85+/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](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](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC