LIPID MAPS

Structure Database (LMSD)

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Common Name

sLea -Lex(d18:1/20:0)

Systematic Name

NeuAcα2-3Galβ1-3(Fucα1-4)GlcNAcβ1-3(Galβ1-4(Fucα1-3)GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601DO03

Formula

C₁₀₁H₁₇₈N₄O₄₉

Exact Mass

Calculate m/z

2231.155981

Sum Composition

Hex(4)-HexNAc(2)-Fuc(2)-NeuAc-Cer 38:1;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)

XBONGONIDOWOSW-YHNJCDIBSA-N

InChi (Click to copy)

InChI=1S/C101H178N4O49/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-64(118)105-54(55(115)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)47-137-94-81(132)77(128)84(60(44-109)145-94)147-98-82(133)90(73(124)63(146-98)48-138-92-66(103-52(6)113)88(150-96-79(130)75(126)69(120)50(4)140-96)85(61(45-110)143-92)149-97-80(131)76(127)71(122)58(42-107)141-97)152-93-67(104-53(7)114)89(86(62(46-111)144-93)148-95-78(129)74(125)68(119)49(3)139-95)151-99-83(134)91(72(123)59(43-108)142-99)154-101(100(135)136)40-56(116)65(102-51(5)112)87(153-101)70(121)57(117)41-106/h36,38,49-50,54-63,65-99,106-111,115-117,119-134H,8-35,37,39-48H2,1-7H3,(H,102,112)(H,103,113)(H,104,114)(H,105,118)(H,135,136)/b38-36+/t49-,50-,54+,55-,56+,57-,58-,59-,60-,61-,62-,63-,65-,66-,67-,68-,69-,70-,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+,101+/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC