LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0505CN07

Formula

C₈₈H₁₅₇N₃O₃₆

Exact Mass

Calculate m/z

1832.054687

Sum Composition

Hex(3)-HexNAc(2)-Fuc(2)-Cer 42:2;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)

BEDCFKPPIJOYOG-DODVYALZSA-N

InChi (Click to copy)

InChI=1S/C88H157N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(100)91-53(54(99)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)48-114-84-73(111)70(108)77(58(46-95)121-84)123-87-74(112)81(66(104)55(43-92)117-87)127-83-62(90-52(6)98)79(125-86-72(110)69(107)64(102)50(4)116-86)78(59(47-96)120-83)124-88-75(113)80(65(103)56(44-93)118-88)126-82-61(89-51(5)97)67(105)76(57(45-94)119-82)122-85-71(109)68(106)63(101)49(3)115-85/h21-22,39,41,49-50,53-59,61-88,92-96,99,101-113H,7-20,23-38,40,42-48H2,1-6H3,(H,89,97)(H,90,98)(H,91,100)/b22-21-,41-39+/t49-,50-,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](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(=O)C)[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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC