LIPID MAPS

Structure Database (LMSD)

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Common Name

Aleb(d18:1/16:0)

Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0504AH01

Formula

C₈₀H₁₄₃N₃O₃₆

Exact Mass

Calculate m/z

1721.945137

Sum Composition

Hex(3)-HexNAc(2)-Fuc(2)-Cer 34:1;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

GSXYVDPKBGHSQX-BSCVBORWSA-N

InChi (Click to copy)

InChI=1S/C80H143N3O36/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-46(91)45(83-52(92)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)40-106-76-66(104)63(101)68(50(38-87)113-76)114-79-67(105)71(58(96)48(36-85)110-79)117-75-54(82-44(6)90)70(69(51(39-88)112-75)115-77-64(102)61(99)55(93)41(3)107-77)116-80-73(119-78-65(103)62(100)56(94)42(4)108-78)72(59(97)49(37-86)111-80)118-74-53(81-43(5)89)60(98)57(95)47(35-84)109-74/h31,33,41-42,45-51,53-80,84-88,91,93-105H,7-30,32,34-40H2,1-6H3,(H,81,89)(H,82,90)(H,83,92)/b33-31+/t41-,42-,45+,46-,47-,48-,49-,50-,51-,53-,54-,55-,56-,57+,58+,59+,60-,61-,62-,63-,64+,65+,66-,67-,68-,69-,70-,71+,72+,73-,74-,75+,76-,77-,78-,79+,80+/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](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@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O[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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC