Structure Database (LMSD)
Common Name
GlcCer(d15:1/20:0)
Systematic Name
N-(eicosanoyl)-1-β-glucosyl-pentadecasphing-4-enine
Synonyms
- GlcCer(d15:1(4E)/20:0)
LM ID
LMSP0501AA47
Formula
Exact Mass
Calculate m/z
713.580569
Sum Composition
Abbrev Chains
GlcCer 15:1;O2/20:0
Status
Curated
3D model of GlcCer(d15:1/20:0)
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
References
String Representations
InChiKey (Click to copy)
RXHADZFGSMWGGI-VIBFQTAGSA-N
InChi (Click to copy)
InChI=1S/C41H79NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-37(45)42-34(33-49-41-40(48)39(47)38(46)36(32-43)50-41)35(44)30-28-26-24-22-14-12-10-8-6-4-2/h28,30,34-36,38-41,43-44,46-48H,3-27,29,31-33H2,1-2H3,(H,42,45)/b30-28+/t34-,35+,36+,38+,39-,40+,41+/m0/s1
SMILES (Click to copy)
[C@](CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
50
Rings
1
Aromatic Rings
0
Rotatable Bonds
34
Van der Waals Molecular Volume
781.54
Topological Polar Surface Area
150.78
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
8
logP
10.35
Molar Refractivity
207.37
Admin
Created at
-
Updated at
26th Jul 2021