LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0505CT05

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)

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