Structure Database (LMSD)
Common Name
Ley-6(d18:1/18:0)
Systematic Name
Fucα1-2Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0505AG02
Formula
Exact Mass
Calculate m/z
1546.897063
Sum Composition
Status
Active (generated by computational methods)
3D model of Ley-6(d18:1/18:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
HYVRYAZVHFWQGX-UUHRELDQSA-N
InChi (Click to copy)
InChI=1S/C74H134N2O31/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-50(83)76-44(45(82)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)40-96-70-62(94)59(91)64(48(38-79)102-70)103-73-63(95)67(55(87)47(37-78)99-73)106-69-51(75-43(5)81)66(105-71-60(92)56(88)52(84)41(3)97-71)65(49(39-80)101-69)104-74-68(58(90)54(86)46(36-77)100-74)107-72-61(93)57(89)53(85)42(4)98-72/h32,34,41-42,44-49,51-74,77-80,82,84-95H,6-31,33,35-40H2,1-5H3,(H,75,81)(H,76,83)/b34-32+/t41-,42-,44+,45-,46-,47-,48-,49-,51-,52-,53-,54+,55+,56-,57-,58+,59-,60+,61+,62-,63-,64-,65-,66-,67+,68-,69+,70-,71-,72-,73+,74+/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
107
Rings
6
Aromatic Rings
0
Rotatable Bonds
49
Van der Waals Molecular Volume
1501.17
Topological Polar Surface Area
525.29
Hydrogen Bond Donors
19
Hydrogen Bond Acceptors
31
logP
10.08
Molar Refractivity
398.20
Admin
Created at
-
Updated at
26th Jul 2021