LIPID MAPS

Structure Database (LMSD)

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Common Name

Bleb(d18:1/26:1(17Z))

Systematic Name

Galα1-3(Fucα1-2)Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0504AG08

Formula

C₈₈H₁₅₈N₂O₃₆

Exact Mass

Calculate m/z

1819.059438

Sum Composition

Hex(4)-HexNAc-Fuc(2)-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

FWANHCXDXHSHEW-XHLCGMOXSA-N

InChi (Click to copy)

InChI=1S/C88H158N2O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-60(98)90-53(54(97)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-113-83-74(111)70(107)76(58(47-94)120-83)121-87-75(112)79(65(102)56(45-92)117-87)124-82-61(89-52(5)96)78(77(59(48-95)119-82)122-84-71(108)67(104)62(99)50(3)114-84)123-88-81(126-85-72(109)68(105)63(100)51(4)115-85)80(66(103)57(46-93)118-88)125-86-73(110)69(106)64(101)55(44-91)116-86/h20-21,40,42,50-51,53-59,61-88,91-95,97,99-112H,6-19,22-39,41,43-49H2,1-5H3,(H,89,96)(H,90,98)/b21-20-,42-40+/t50-,51-,53+,54-,55-,56-,57-,58-,59-,61-,62-,63-,64+,65+,66+,67-,68-,69+,70-,71+,72+,73-,74-,75-,76-,77-,78-,79+,80+,81-,82+,83-,84-,85-,86-,87+,88+/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]5O)[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/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC