LIPID MAPS

Structure Database (LMSD)

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Common Name

disialyl Lea(d18:1/16:0)

Systematic Name

NeuAcα2-3Galβ1-3(NeuAcα2-6)(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601EA01

Formula

C₈₈H₁₅₄N₄O₄₃

Exact Mass

Calculate m/z

1954.998691

Sum Composition

Hex(3)-HexNAc-Fuc-NeuAc(2)-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

KPEUNRFZLFXIHZ-FJWLLTGKSA-N

InChi (Click to copy)

InChI=1S/C88H154N4O43/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(101)48(92-58(106)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)42-122-81-70(115)68(113)73(56(41-97)127-81)129-83-71(116)78(65(110)54(39-95)125-83)132-80-61(91-47(6)100)77(131-84-72(117)79(66(111)55(40-96)126-84)135-88(86(120)121)36-51(103)60(90-46(5)99)76(134-88)64(109)53(105)38-94)74(130-82-69(114)67(112)62(107)44(3)124-82)57(128-80)43-123-87(85(118)119)35-50(102)59(89-45(4)98)75(133-87)63(108)52(104)37-93/h31,33,44,48-57,59-84,93-97,101-105,107-117H,7-30,32,34-43H2,1-6H3,(H,89,98)(H,90,99)(H,91,100)(H,92,106)(H,118,119)(H,120,121)/b33-31+/t44-,48+,49-,50+,51+,52-,53-,54-,55-,56-,57-,59-,60-,61-,62-,63-,64-,65+,66+,67-,68-,69+,70-,71-,72-,73-,74-,75-,76-,77-,78+,79+,80+,81-,82-,83+,84+,87-,88+/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)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC