LIPID MAPS

Structure Database (LMSD)

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Common Name

type IV A antigen(d18:1/26:0)

Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0502AJ06

Formula

C₉₀H₁₆₃N₃O₃₇

Exact Mass

Calculate m/z

1878.096552

Sum Composition

Hex(4)-HexNAc(2)-Fuc-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)

LJKQXNUQEQYKMP-AFMRTMSUSA-N

InChi (Click to copy)

InChI=1S/C90H163N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(103)93-54(55(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-117-86-75(114)72(111)78(60(48-98)123-86)125-88-76(115)73(112)79(61(49-99)124-88)126-89-77(116)81(68(107)58(46-96)121-89)128-85-64(92-53(5)101)80(67(106)57(45-95)120-85)127-90-83(130-87-74(113)71(110)65(104)51(3)118-87)82(69(108)59(47-97)122-90)129-84-63(91-52(4)100)70(109)66(105)56(44-94)119-84/h40,42,51,54-61,63-90,94-99,102,104-116H,6-39,41,43-50H2,1-5H3,(H,91,100)(H,92,101)(H,93,103)/b42-40+/t51-,54+,55-,56-,57-,58-,59-,60-,61-,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+,89-,90+/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]3O[C@H](CO)[C@H](O)[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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(=O)C)[C@H]5O[C@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC