LIPID MAPS

Structure Database (LMSD)

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Common Name

disialyl Lea(d18:1/22:0)

Systematic Name

NeuAcα2-3Galβ1-3(NeuAcα2-6)(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601EA04

Formula

C₉₄H₁₆₆N₄O₄₃

Exact Mass

Calculate m/z

2039.092591

Sum Composition

Hex(3)-HexNAc-Fuc-NeuAc(2)-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

KIHTYHCJVWAQSI-PCBCMDFTSA-N

InChi (Click to copy)

InChI=1S/C94H166N4O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(112)98-54(55(107)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-128-87-76(121)74(119)79(62(47-103)133-87)135-89-77(122)84(71(116)60(45-101)131-89)138-86-67(97-53(6)106)83(137-90-78(123)85(72(117)61(46-102)132-90)141-94(92(126)127)42-57(109)66(96-52(5)105)82(140-94)70(115)59(111)44-100)80(136-88-75(120)73(118)68(113)50(3)130-88)63(134-86)49-129-93(91(124)125)41-56(108)65(95-51(4)104)81(139-93)69(114)58(110)43-99/h37,39,50,54-63,65-90,99-103,107-111,113-123H,7-36,38,40-49H2,1-6H3,(H,95,104)(H,96,105)(H,97,106)(H,98,112)(H,124,125)(H,126,127)/b39-37+/t50-,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+,93-,94+/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC