LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0505CT06

Formula

C₁₁₂H₁₉₉N₅O₅₂

Exact Mass

Calculate m/z

2446.308125

Sum Composition

Hex(5)-HexNAc(4)-Fuc-Cer 44:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

SQDPFCRYBGNVQO-KLDIJAMWSA-N

InChi (Click to copy)

InChI=1S/C112H199N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-72(132)117-61(62(131)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)55-150-107-90(146)88(144)97(71(54-126)160-107)163-111-93(149)100(81(137)66(49-121)155-111)167-105-75(115-59(6)129)85(141)95(69(52-124)158-105)161-109-91(147)98(79(135)64(47-119)153-109)165-104-74(114-58(5)128)84(140)94(68(51-123)157-104)162-110-92(148)99(80(136)65(48-120)154-110)166-106-76(116-60(7)130)86(142)96(70(53-125)159-106)164-112-102(169-108-89(145)87(143)77(133)56(3)151-108)101(82(138)67(50-122)156-112)168-103-73(113-57(4)127)83(139)78(134)63(46-118)152-103/h42,44,56,61-71,73-112,118-126,131,133-149H,8-41,43,45-55H2,1-7H3,(H,113,127)(H,114,128)(H,115,129)(H,116,130)(H,117,132)/b44-42+/t56-,61+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,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+,111+,112+/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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC