LIPID MAPS

Structure Database (LMSD)

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Common Name

type III A antigen(d18:1/22:0)

Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0505AJ04

Formula

C₁₀₀H₁₇₈N₄O₄₆

Exact Mass

Calculate m/z

2171.171236

Sum Composition

Hex(4)-HexNAc(3)-Fuc(2)-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

FWYYWLJDLRRYCS-STOQDQBPSA-N

InChi (Click to copy)

InChI=1S/C100H178N4O46/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-64(116)104-55(56(115)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)49-133-95-82(131)79(128)85(63(48-111)142-95)143-98-83(132)87(72(121)59(44-107)138-98)146-93-66(102-53(6)113)76(125)84(62(47-110)141-93)144-99-90(149-96-80(129)77(126)68(117)50(3)134-96)89(74(123)60(45-108)139-99)148-94-67(103-54(7)114)86(71(120)58(43-106)137-94)145-100-91(150-97-81(130)78(127)69(118)51(4)135-97)88(73(122)61(46-109)140-100)147-92-65(101-52(5)112)75(124)70(119)57(42-105)136-92/h38,40,50-51,55-63,65-100,105-111,115,117-132H,8-37,39,41-49H2,1-7H3,(H,101,112)(H,102,113)(H,103,114)(H,104,116)/b40-38+/t50-,51-,55+,56-,57-,58-,59-,60-,61-,62-,63-,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-,91-,92-,93+,94-,95-,96-,97-,98+,99+,100+/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](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]5NC(=O)C)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC