LIPID MAPS

Structure Database (LMSD)

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Common Name

sialyl-Lex(d18:1/20:0)

Systematic Name

NeuAcα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601EE03

Formula

C₈₁H₁₄₅N₃O₃₅

Exact Mass

Calculate m/z

1719.965872

Sum Composition

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

Status

Active (generated by computational methods)

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Classification

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String Representations

InChiKey (Click to copy)

INPIFEWOCSIHPQ-ZSJVBVHXSA-N

InChi (Click to copy)

InChI=1S/C81H145N3O35/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-56(95)84-48(49(92)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)44-108-76-66(103)64(101)69(54(42-88)113-76)114-78-67(104)73(61(98)52(40-86)110-78)117-75-58(83-47(5)91)72(116-77-65(102)63(100)59(96)45(3)109-77)70(55(43-89)112-75)115-79-68(105)74(62(99)53(41-87)111-79)119-81(80(106)107)38-50(93)57(82-46(4)90)71(118-81)60(97)51(94)39-85/h34,36,45,48-55,57-79,85-89,92-94,96-105H,6-33,35,37-44H2,1-5H3,(H,82,90)(H,83,91)(H,84,95)(H,106,107)/b36-34+/t45-,48+,49-,50+,51-,52-,53-,54-,55-,57-,58-,59-,60-,61+,62+,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73+,74+,75+,76-,77-,78+,79+,81+/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC