LIPID MAPS

Structure Database (LMSD)

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Common Name

type III A antigen(d18:1/26:1(17Z))

Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0505AJ08

Formula

C₁₀₄H₁₈₄N₄O₄₆

Exact Mass

Calculate m/z

2225.218186

Sum Composition

Hex(4)-HexNAc(3)-Fuc(2)-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

RTIUDIIKMLKCGL-MGPBLQMISA-N

InChi (Click to copy)

InChI=1S/C104H184N4O46/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-68(120)108-59(60(119)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)53-137-99-86(135)83(132)89(67(52-115)146-99)147-102-87(136)91(76(125)63(48-111)142-102)150-97-70(106-57(6)117)80(129)88(66(51-114)145-97)148-103-94(153-100-84(133)81(130)72(121)54(3)138-100)93(78(127)64(49-112)143-103)152-98-71(107-58(7)118)90(75(124)62(47-110)141-98)149-104-95(154-101-85(134)82(131)73(122)55(4)139-101)92(77(126)65(50-113)144-104)151-96-69(105-56(5)116)79(128)74(123)61(46-109)140-96/h22-23,42,44,54-55,59-67,69-104,109-115,119,121-136H,8-21,24-41,43,45-53H2,1-7H3,(H,105,116)(H,106,117)(H,107,118)(H,108,120)/b23-22-,44-42+/t54-,55-,59+,60-,61-,62-,63-,64-,65-,66-,67-,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+,103+,104+/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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC