LIPID MAPS

Structure Database (LMSD)

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Common Name

Leb(d18:1/26:0)

Systematic Name

Fucα1-2Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0504AI06

Formula

C₈₂H₁₅₀N₂O₃₁

Exact Mass

Calculate m/z

1659.022263

Sum Composition

Hex(3)-HexNAc-Fuc(2)-Cer 44:1;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

HAKSSFPIEJFPNA-PAWCKVQWSA-N

InChi (Click to copy)

InChI=1S/C82H150N2O31/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-58(91)84-52(53(90)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)48-104-78-70(102)67(99)72(56(46-87)110-78)111-81-71(103)75(63(95)55(45-86)107-81)114-77-59(83-51(5)89)74(73(57(47-88)109-77)112-79-68(100)64(96)60(92)49(3)105-79)113-82-76(66(98)62(94)54(44-85)108-82)115-80-69(101)65(97)61(93)50(4)106-80/h40,42,49-50,52-57,59-82,85-88,90,92-103H,6-39,41,43-48H2,1-5H3,(H,83,89)(H,84,91)/b42-40+/t49-,50-,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+,82+/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]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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC