LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0505CC08

Formula

C₁₁₂H₁₉₇N₅O₅₂

Exact Mass

Calculate m/z

2444.292475

Sum Composition

Hex(5)-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)

NWHPFDIHXRDPFF-QOUKPOKGSA-N

InChi (Click to copy)

InChI=1S/C112H197N5O52/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)55-150-107-89(145)87(143)96(70(53-125)160-107)163-111-91(147)100(80(136)65(48-120)155-111)168-105-75(115-59(6)129)84(140)94(68(51-123)158-105)161-109-90(146)99(79(135)64(47-119)153-109)167-104-74(114-58(5)128)85(141)95(69(52-124)157-104)162-110-92(148)102(82(138)66(49-121)154-110)169-106-76(116-60(7)130)98(165-108-88(144)86(142)77(133)56(3)151-108)97(71(54-126)159-106)164-112-93(149)101(81(137)67(50-122)156-112)166-103-73(113-57(4)127)83(139)78(134)63(46-118)152-103/h22-23,42,44,56,61-71,73-112,118-126,131,133-149H,8-21,24-41,43,45-55H2,1-7H3,(H,113,127)(H,114,128)(H,115,129)(H,116,130)(H,117,132)/b23-22-,44-42+/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](O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC