Structure Database (LMSD)
Common Name
Ley-6(d18:1/20:0)
Systematic Name
Fucα1-2Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0505AG03
Formula
Exact Mass
Calculate m/z
1574.928363
Sum Composition
Status
Active (generated by computational methods)
3D model of Ley-6(d18:1/20:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
BURQVJDCTFQZMK-BPDVCHQASA-N
InChi (Click to copy)
InChI=1S/C76H138N2O31/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-52(85)78-46(47(84)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)42-98-72-64(96)61(93)66(50(40-81)104-72)105-75-65(97)69(57(89)49(39-80)101-75)108-71-53(77-45(5)83)68(107-73-62(94)58(90)54(86)43(3)99-73)67(51(41-82)103-71)106-76-70(60(92)56(88)48(38-79)102-76)109-74-63(95)59(91)55(87)44(4)100-74/h34,36,43-44,46-51,53-76,79-82,84,86-97H,6-33,35,37-42H2,1-5H3,(H,77,83)(H,78,85)/b36-34+/t43-,44-,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]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
109
Rings
6
Aromatic Rings
0
Rotatable Bonds
51
Van der Waals Molecular Volume
1535.77
Topological Polar Surface Area
525.29
Hydrogen Bond Donors
19
Hydrogen Bond Acceptors
31
logP
10.86
Molar Refractivity
407.43
Admin
Created at
-
Updated at
26th Jul 2021