LIPID MAPS

Structure Database (LMSD)

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Common Name

type III A antigen(d18:1/24:0)

Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0505AJ05

Formula

C₁₀₂H₁₈₂N₄O₄₆

Exact Mass

Calculate m/z

2199.202536

Sum Composition

Hex(4)-HexNAc(3)-Fuc(2)-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

YRKUCEILENNJIY-PCYUFUTJSA-N

InChi (Click to copy)

InChI=1S/C102H182N4O46/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(118)106-57(58(117)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)51-135-97-84(133)81(130)87(65(50-113)144-97)145-100-85(134)89(74(123)61(46-109)140-100)148-95-68(104-55(6)115)78(127)86(64(49-112)143-95)146-101-92(151-98-82(131)79(128)70(119)52(3)136-98)91(76(125)62(47-110)141-101)150-96-69(105-56(7)116)88(73(122)60(45-108)139-96)147-102-93(152-99-83(132)80(129)71(120)53(4)137-99)90(75(124)63(48-111)142-102)149-94-67(103-54(5)114)77(126)72(121)59(44-107)138-94/h40,42,52-53,57-65,67-102,107-113,117,119-134H,8-39,41,43-51H2,1-7H3,(H,103,114)(H,104,115)(H,105,116)(H,106,118)/b42-40+/t52-,53-,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-,99-,100+,101+,102+/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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC