LIPID MAPS

Structure Database (LMSD)

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Common Name

disialyl Lea(d18:1/26:1(17Z))

Systematic Name

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

Synonyms

LM ID

LMSP0601EA08

Formula

C₉₈H₁₇₂N₄O₄₃

Exact Mass

Calculate m/z

2093.139541

Sum Composition

Hex(3)-HexNAc-Fuc-NeuAc(2)-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

VSGPVDTWUJVMNI-OYEVEYEDSA-N

InChi (Click to copy)

InChI=1S/C98H172N4O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(116)102-58(59(111)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-132-91-80(125)78(123)83(66(51-107)137-91)139-93-81(126)88(75(120)64(49-105)135-93)142-90-71(101-57(6)110)87(141-94-82(127)89(76(121)65(50-106)136-94)145-98(96(130)131)46-61(113)70(100-56(5)109)86(144-98)74(119)63(115)48-104)84(140-92-79(124)77(122)72(117)54(3)134-92)67(138-90)53-133-97(95(128)129)45-60(112)69(99-55(4)108)85(143-97)73(118)62(114)47-103/h21-22,41,43,54,58-67,69-94,103-107,111-115,117-127H,7-20,23-40,42,44-53H2,1-6H3,(H,99,108)(H,100,109)(H,101,110)(H,102,116)(H,128,129)(H,130,131)/b22-21-,43-41+/t54-,58+,59-,60+,61+,62-,63-,64-,65-,66-,67-,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+,97-,98+/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@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[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