LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3Galβ1-3GlcNAcβ1-3(Fucα1-2Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0504BJ05

Formula

C₁₁₀H₁₉₅N₅O₅₂

Exact Mass

Calculate m/z

2418.276825

Sum Composition

Hex(5)-HexNAc(4)-Fuc-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

IWBYSDXRMXOGJY-QFBIKWFXSA-N

InChi (Click to copy)

InChI=1S/C110H195N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-70(129)115-59(60(128)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)52-148-105-89(144)87(142)93(68(51-123)158-105)160-107-90(145)98(82(137)66(49-121)155-107)165-103-74(114-58(7)127)96(80(135)65(48-120)153-103)162-109-92(147)99(166-104-73(113-57(6)126)95(79(134)64(47-119)154-104)161-108-91(146)97(81(136)67(50-122)156-108)164-102-71(111-55(4)124)84(139)76(131)61(44-116)152-102)83(138)69(159-109)53-149-101-72(112-56(5)125)94(78(133)63(46-118)151-101)163-110-100(86(141)77(132)62(45-117)157-110)167-106-88(143)85(140)75(130)54(3)150-106/h40,42,54,59-69,71-110,116-123,128,130-147H,8-39,41,43-53H2,1-7H3,(H,111,124)(H,112,125)(H,113,126)(H,114,127)(H,115,129)/b42-40+/t54-,59+,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-,107+,108+,109+,110+/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]6O[C@H](CO)[C@H](O)[C@H](O)[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](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]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC