LIPID MAPS

Structure Database (LMSD)

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Common Name

sialyl-Lex(d18:1/26:0)

Systematic Name

NeuAcα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0601EE06

Formula

C₈₇H₁₅₇N₃O₃₅

Exact Mass

Calculate m/z

1804.059772

Sum Composition

Hex(3)-HexNAc-Fuc-NeuAc-Cer 44:1;O2

Status

Active (generated by computational methods)

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Classification

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String Representations

InChiKey (Click to copy)

XCCGLEURNDRMDN-RRLYQMPESA-N

InChi (Click to copy)

InChI=1S/C87H157N3O35/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(101)90-54(55(98)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-114-82-72(109)70(107)75(60(48-94)119-82)120-84-73(110)79(67(104)58(46-92)116-84)123-81-64(89-53(5)97)78(122-83-71(108)69(106)65(102)51(3)115-83)76(61(49-95)118-81)121-85-74(111)80(68(105)59(47-93)117-85)125-87(86(112)113)44-56(99)63(88-52(4)96)77(124-87)66(103)57(100)45-91/h40,42,51,54-61,63-85,91-95,98-100,102-111H,6-39,41,43-50H2,1-5H3,(H,88,96)(H,89,97)(H,90,101)(H,112,113)/b42-40+/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+,87+/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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC