LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0505CH08

Formula

C₁₁₀H₁₉₄N₄O₅₁

Exact Mass

Calculate m/z

2387.271011

Sum Composition

Hex(5)-HexNAc(3)-Fuc(2)-Cer 44:2;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)

XTGGNAIJFGEZHL-MYEKJUSLSA-N

InChi (Click to copy)

InChI=1S/C110H194N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-70(127)114-60(61(126)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)54-146-104-88(142)84(138)93(67(51-120)156-104)158-109-90(144)100(79(133)64(48-117)151-109)165-103-73(113-59(7)125)97(162-106-86(140)82(136)75(129)56(4)148-106)95(69(53-122)155-103)160-110-91(145)98(77(131)65(49-118)152-110)163-101-71(111-57(5)123)80(134)92(66(50-119)153-101)157-108-89(143)99(78(132)63(47-116)150-108)164-102-72(112-58(6)124)96(161-105-85(139)81(135)74(128)55(3)147-105)94(68(52-121)154-102)159-107-87(141)83(137)76(130)62(46-115)149-107/h22-23,42,44,55-56,60-69,71-110,115-122,126,128-145H,8-21,24-41,43,45-54H2,1-7H3,(H,111,123)(H,112,124)(H,113,125)(H,114,127)/b23-22-,44-42+/t55-,56-,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]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]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[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