LIPID MAPS

Structure Database (LMSD)

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Common Name

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

Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0505AQ06

Formula

C₉₈H₁₇₆N₄O₄₂

Exact Mass

Calculate m/z

2081.175926

Sum Composition

Hex(4)-HexNAc(3)-Fuc-Cer 44:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

YBWQFSYSIGQPSM-ZPFPUPJVSA-N

InChi (Click to copy)

InChI=1S/C98H176N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-66(114)102-57(58(113)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-129-94-81(126)79(124)86(65(51-109)137-94)139-97-83(128)88(73(118)61(47-105)133-97)142-92-68(100-55(5)111)76(121)84(63(49-107)135-92)138-96-82(127)87(72(117)60(46-104)132-96)141-93-69(101-56(6)112)77(122)85(64(50-108)136-93)140-98-90(144-95-80(125)78(123)70(115)53(3)130-95)89(74(119)62(48-106)134-98)143-91-67(99-54(4)110)75(120)71(116)59(45-103)131-91/h41,43,53,57-65,67-98,103-109,113,115-128H,7-40,42,44-52H2,1-6H3,(H,99,110)(H,100,111)(H,101,112)(H,102,114)/b43-41+/t53-,57+,58-,59-,60-,61-,62-,63-,64-,65-,67-,68-,69-,70-,71+,72+,73+,74+,75-,76-,77-,78-,79-,80+,81-,82-,83-,84-,85-,86-,87+,88+,89+,90-,91-,92+,93+,94-,95-,96+,97+,98+/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](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O[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]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC