LIPID MAPS

Structure Database (LMSD)

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Common Name

sialyl-Lex(d18:1/22:0)

Systematic Name

NeuAcα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601EE04

Formula

C₈₃H₁₄₉N₃O₃₅

Exact Mass

Calculate m/z

1747.997172

Sum Composition

Hex(3)-HexNAc-Fuc-NeuAc-Cer 40:1;O2

Status

Active (generated by computational methods)

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Classification

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String Representations

InChiKey (Click to copy)

XNARAEURWYOXFW-NLWBWSIGSA-N

InChi (Click to copy)

InChI=1S/C83H149N3O35/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-58(97)86-50(51(94)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)46-110-78-68(105)66(103)71(56(44-90)115-78)116-80-69(106)75(63(100)54(42-88)112-80)119-77-60(85-49(5)93)74(118-79-67(104)65(102)61(98)47(3)111-79)72(57(45-91)114-77)117-81-70(107)76(64(101)55(43-89)113-81)121-83(82(108)109)40-52(95)59(84-48(4)92)73(120-83)62(99)53(96)41-87/h36,38,47,50-57,59-81,87-91,94-96,98-107H,6-35,37,39-46H2,1-5H3,(H,84,92)(H,85,93)(H,86,97)(H,108,109)/b38-36+/t47-,50+,51-,52+,53-,54-,55-,56-,57-,59-,60-,61-,62-,63+,64+,65-,66-,67+,68-,69-,70-,71-,72-,73-,74-,75+,76+,77+,78-,79-,80+,81+,83+/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC