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Structure Database (LMSD)

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Common Name

disialyl Lea(d18:1/20:0)

Systematic Name

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

Synonyms

LM ID

LMSP0601EA03

Formula

C₉₂H₁₆₂N₄O₄₃

Exact Mass

Calculate m/z

2011.061291

Sum Composition

Hex(3)-HexNAc-Fuc-NeuAc(2)-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

CBAWEISDLIDDDE-YKHUIUFJSA-N

InChi (Click to copy)

InChI=1S/C92H162N4O43/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(110)96-52(53(105)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-126-85-74(119)72(117)77(60(45-101)131-85)133-87-75(120)82(69(114)58(43-99)129-87)136-84-65(95-51(6)104)81(135-88-76(121)83(70(115)59(44-100)130-88)139-92(90(124)125)40-55(107)64(94-50(5)103)80(138-92)68(113)57(109)42-98)78(134-86-73(118)71(116)66(111)48(3)128-86)61(132-84)47-127-91(89(122)123)39-54(106)63(93-49(4)102)79(137-91)67(112)56(108)41-97/h35,37,48,52-61,63-88,97-101,105-109,111-121H,7-34,36,38-47H2,1-6H3,(H,93,102)(H,94,103)(H,95,104)(H,96,110)(H,122,123)(H,124,125)/b37-35+/t48-,52+,53-,54+,55+,56-,57-,58-,59-,60-,61-,63-,64-,65-,66-,67-,68-,69+,70+,71-,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82+,83+,84+,85-,86-,87+,88+,91-,92+/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC