LIPID MAPS

Structure Database (LMSD)

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Common Name

sLea -Lex(d18:1/26:1(17Z))

Systematic Name

NeuAcα2-3Galβ1-3(Fucα1-4)GlcNAcβ1-3(Galβ1-4(Fucα1-3)GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601DO08

Formula

C₁₀₇H₁₈₈N₄O₄₉

Exact Mass

Calculate m/z

2313.234231

Sum Composition

Hex(4)-HexNAc(2)-Fuc(2)-NeuAc-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)

WRNAENMRTBFZRF-CACDIPKYSA-N

InChi (Click to copy)

InChI=1S/C107H188N4O49/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(124)111-60(61(121)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)53-143-100-87(138)83(134)90(66(50-115)151-100)153-104-88(139)96(79(130)69(152-104)54-144-98-72(109-58(6)119)94(156-102-85(136)81(132)75(126)56(4)146-102)91(67(51-116)149-98)155-103-86(137)82(133)77(128)64(48-113)147-103)158-99-73(110-59(7)120)95(92(68(52-117)150-99)154-101-84(135)80(131)74(125)55(3)145-101)157-105-89(140)97(78(129)65(49-114)148-105)160-107(106(141)142)46-62(122)71(108-57(5)118)93(159-107)76(127)63(123)47-112/h22-23,42,44,55-56,60-69,71-105,112-117,121-123,125-140H,8-21,24-41,43,45-54H2,1-7H3,(H,108,118)(H,109,119)(H,110,120)(H,111,124)(H,141,142)/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+,107+/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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[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](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=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