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(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0504BF07

Formula

C₁₀₄H₁₈₃N₅O₄₇

Exact Mass

Calculate m/z

2254.20835

Sum Composition

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

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

MCDSJPHLRJIYLG-ZTPYFTKKSA-N

InChi (Click to copy)

InChI=1S/C104H183N5O47/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(122)109-58(59(121)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)51-139-100-86(136)84(134)89(66(50-116)148-100)150-102-87(137)92(78(128)64(48-114)146-102)153-98-71(107-56(6)119)90(76(126)62(46-112)144-98)151-103-88(138)93(80(130)67(149-103)52-140-96-69(105-54(4)117)81(131)74(124)60(44-110)142-96)154-99-72(108-57(7)120)91(77(127)63(47-113)145-99)152-104-95(156-101-85(135)83(133)73(123)53(3)141-101)94(79(129)65(49-115)147-104)155-97-70(106-55(5)118)82(132)75(125)61(45-111)143-97/h22-23,40,42,53,58-67,69-104,110-116,121,123-138H,8-21,24-39,41,43-52H2,1-7H3,(H,105,117)(H,106,118)(H,107,119)(H,108,120)(H,109,122)/b23-22-,42-40+/t53-,58+,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](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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC