Structure Database (LMSD)

Common Name
ClcNAc-Lex-5(d18:1/18:0)
Systematic Name
GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0505CG02
Formula
Exact Mass
Calculate m/z
1603.918527
Sum Composition
Status
Active (generated by computational methods)

Classification

String Representations

InChiKey (Click to copy)
UGEXBAJLSHHLDI-NOCPFVPUSA-N
InChi (Click to copy)
InChI=1S/C76H137N3O32/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-52(88)79-45(46(87)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)41-100-73-63(97)61(95)66(50(39-83)106-73)107-75-64(98)70(58(92)48(37-81)103-75)111-72-54(78-44(5)86)68(109-74-62(96)60(94)55(89)42(3)101-74)67(51(40-84)105-72)108-76-65(99)69(57(91)49(38-82)104-76)110-71-53(77-43(4)85)59(93)56(90)47(36-80)102-71/h32,34,42,45-51,53-76,80-84,87,89-99H,6-31,33,35-41H2,1-5H3,(H,77,85)(H,78,86)(H,79,88)/b34-32+/t42-,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+,76+/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 111
Rings 6
Aromatic Rings 0
Rotatable Bonds 51
Van der Waals Molecular Volume 1552.92
Topological Polar Surface Area 554.39
Hydrogen Bond Donors 20
Hydrogen Bond Acceptors 32
logP 9.48
Molar Refractivity 411.70

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Created at
-
Updated at
26th Jul 2021