LIPID MAPS

Structure Database (LMSD)

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Common Name

sialyl-Lea(d18:1/16:0)

Systematic Name

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

Synonyms

LM ID

LMSP0601DL01

Formula

C₇₇H₁₃₇N₃O₃₅

Exact Mass

Calculate m/z

1663.903272

Sum Composition

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

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

DYRJJXPNNCZCKR-RDWODTBQSA-N

InChi (Click to copy)

InChI=1S/C77H137N3O35/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45(88)44(80-52(91)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-104-72-62(99)60(97)65(50(38-84)109-72)110-74-63(100)69(57(94)48(36-82)106-74)113-71-54(79-43(5)87)68(66(51(39-85)108-71)111-73-61(98)59(96)55(92)41(3)105-73)112-75-64(101)70(58(95)49(37-83)107-75)115-77(76(102)103)34-46(89)53(78-42(4)86)67(114-77)56(93)47(90)35-81/h30,32,41,44-51,53-75,81-85,88-90,92-101H,6-29,31,33-40H2,1-5H3,(H,78,86)(H,79,87)(H,80,91)(H,102,103)/b32-30+/t41-,44+,45-,46+,47-,48-,49-,50-,51-,53-,54-,55-,56-,57+,58+,59-,60-,61+,62-,63-,64-,65-,66-,67-,68-,69+,70+,71+,72-,73-,74+,75+,77+/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@@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