LIPID MAPS

Structure Database (LMSD)

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Common Name

sialyl dimeric Lex(d18:1/26:1(17Z))

Systematic Name

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

Synonyms

LM ID

LMSP0601EW08

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

Classification

String Representations

InChiKey (Click to copy)

ZPNFLQLFINNOEZ-QNKYKRAUSA-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(125)111-60(61(122)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)54-143-100-85(137)82(134)89(67(51-116)151-100)152-103-86(138)95(77(129)64(48-113)146-103)157-98-72(109-58(6)120)93(155-101-83(135)80(132)74(126)55(3)144-101)90(68(52-117)149-98)153-104-87(139)96(78(130)65(49-114)147-104)158-99-73(110-59(7)121)94(156-102-84(136)81(133)75(127)56(4)145-102)91(69(53-118)150-99)154-105-88(140)97(79(131)66(50-115)148-105)160-107(106(141)142)46-62(123)71(108-57(5)119)92(159-107)76(128)63(124)47-112/h22-23,42,44,55-56,60-69,71-105,112-118,122-124,126-140H,8-21,24-41,43,45-54H2,1-7H3,(H,108,119)(H,109,120)(H,110,121)(H,111,125)(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](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@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=O)[C@H]6O)[C@H](O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[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