LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0504BF08

Formula

C₁₀₆H₁₈₇N₅O₄₇

Exact Mass

Calculate m/z

2282.23965

Sum Composition

Hex(4)-HexNAc(4)-Fuc-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)

CFOZYBXQYZDRNE-KCBJLELQSA-N

InChi (Click to copy)

InChI=1S/C106H187N5O47/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-70(124)111-60(61(123)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)53-141-102-88(138)86(136)91(68(52-118)150-102)152-104-89(139)94(80(130)66(50-116)148-104)155-100-73(109-58(6)121)92(78(128)64(48-114)146-100)153-105-90(140)95(82(132)69(151-105)54-142-98-71(107-56(4)119)83(133)76(126)62(46-112)144-98)156-101-74(110-59(7)122)93(79(129)65(49-115)147-101)154-106-97(158-103-87(137)85(135)75(125)55(3)143-103)96(81(131)67(51-117)149-106)157-99-72(108-57(5)120)84(134)77(127)63(47-113)145-99/h22-23,42,44,55,60-69,71-106,112-118,123,125-140H,8-21,24-41,43,45-54H2,1-7H3,(H,107,119)(H,108,120)(H,109,121)(H,110,122)(H,111,124)/b23-22-,44-42+/t55-,60+,61-,62-,63-,64-,65-,66-,67-,68-,69-,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+,105+,106+/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](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(=O)C)[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]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