LIPID MAPS

Structure Database (LMSD)

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Common Name

type III A antigen(d18:1/20:0)

Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0505AJ03

Formula

C₉₈H₁₇₄N₄O₄₆

Exact Mass

Calculate m/z

2143.139936

Sum Composition

Hex(4)-HexNAc(3)-Fuc(2)-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

HAQHHNRMBDSIKD-ZEGZXTFGSA-N

InChi (Click to copy)

InChI=1S/C98H174N4O46/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-62(114)102-53(54(113)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)47-131-93-80(129)77(126)83(61(46-109)140-93)141-96-81(130)85(70(119)57(42-105)136-96)144-91-64(100-51(6)111)74(123)82(60(45-108)139-91)142-97-88(147-94-78(127)75(124)66(115)48(3)132-94)87(72(121)58(43-106)137-97)146-92-65(101-52(7)112)84(69(118)56(41-104)135-92)143-98-89(148-95-79(128)76(125)67(116)49(4)133-95)86(71(120)59(44-107)138-98)145-90-63(99-50(5)110)73(122)68(117)55(40-103)134-90/h36,38,48-49,53-61,63-98,103-109,113,115-130H,8-35,37,39-47H2,1-7H3,(H,99,110)(H,100,111)(H,101,112)(H,102,114)/b38-36+/t48-,49-,53+,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-,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](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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC