Structure Database (LMSD)

Common Name
ClcNAc-Lex-5(d18:1/26:1(17Z))
Systematic Name
GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0505CG08
Formula
C84H151N3O32
Exact Mass
Calculate m/z
1714.028077
Sum Composition
Hex(3)-HexNAc(2)-Fuc-Cer 44:2;O2
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505]

String Representations

InChiKey (Click to copy)
CLZKWQGQBBKXBJ-TWMWIOMYSA-N
InChi (Click to copy)
InChI=1S/C84H151N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-60(96)87-53(54(95)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-108-81-71(105)69(103)74(58(47-91)114-81)115-83-72(106)78(66(100)56(45-89)111-83)119-80-62(86-52(5)94)76(117-82-70(104)68(102)63(97)50(3)109-82)75(59(48-92)113-80)116-84-73(107)77(65(99)57(46-90)112-84)118-79-61(85-51(4)93)67(101)64(98)55(44-88)110-79/h20-21,40,42,50,53-59,61-84,88-92,95,97-107H,6-19,22-39,41,43-49H2,1-5H3,(H,85,93)(H,86,94)(H,87,96)/b21-20-,42-40+/t50-,53+,54-,55-,56-,57-,58-,59-,61-,62-,63-,64-,65+,66+,67-,68-,69-,70+,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81-,82-,83+,84+/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](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44261443

Calculated Physicochemical Properties

Heavy Atoms 119
Rings 6
Aromatic Rings 0
Rotatable Bonds 58
Van der Waals Molecular Volume 1688.68
Topological Polar Surface Area 554.39
Hydrogen Bond Donors 20
Hydrogen Bond Acceptors 32
logP 12.37
Molar Refractivity 448.54

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Created at
-
Updated at
26th Jul 2021