LIPID MAPS

Structure Database (LMSD)

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Common Name

sialyl dimeric Lex(d18:1/20:0)

Systematic Name

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

Synonyms

LM ID

LMSP0601EW03

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

Classification

String Representations

InChiKey (Click to copy)

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