LIPID MAPS

Structure Database (LMSD)

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Common Name

disialyl Lea(d18:1/24:0)

Systematic Name

NeuAcα2-3Galβ1-3(NeuAcα2-6)(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601EA05

Formula

C₉₆H₁₇₀N₄O₄₃

Exact Mass

Calculate m/z

2067.123891

Sum Composition

Hex(3)-HexNAc-Fuc-NeuAc(2)-Cer 42:1;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

DDJIYESMMPHULN-ZRVCFJBNSA-N

InChi (Click to copy)

InChI=1S/C96H170N4O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(114)100-56(57(109)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-130-89-78(123)76(121)81(64(49-105)135-89)137-91-79(124)86(73(118)62(47-103)133-91)140-88-69(99-55(6)108)85(139-92-80(125)87(74(119)63(48-104)134-92)143-96(94(128)129)44-59(111)68(98-54(5)107)84(142-96)72(117)61(113)46-102)82(138-90-77(122)75(120)70(115)52(3)132-90)65(136-88)51-131-95(93(126)127)43-58(110)67(97-53(4)106)83(141-95)71(116)60(112)45-101/h39,41,52,56-65,67-92,101-105,109-113,115-125H,7-38,40,42-51H2,1-6H3,(H,97,106)(H,98,107)(H,99,108)(H,100,114)(H,126,127)(H,128,129)/b41-39+/t52-,56+,57-,58+,59+,60-,61-,62-,63-,64-,65-,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+,95-,96+/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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC