Structure Database (LMSD)
Common Name
GlcCer(d14:1/20:0)
Systematic Name
N-(eicosanoyl)-1-β-glucosyl-tetradecasphing-4-enine
Synonyms
- GlcCer(d14:1(4E)/20:0)
LM ID
LMSP0501AA42
Formula
Exact Mass
Calculate m/z
699.564919
Sum Composition
Abbrev Chains
GlcCer 14:1;O2/20:0
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of GlcCer(d14:1/20:0)
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)
JPNHVVBQIGJRTL-NNTBDIJYSA-N
InChi (Click to copy)
InChI=1S/C40H77NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-36(44)41-33(34(43)29-27-25-23-21-12-10-8-6-4-2)32-48-40-39(47)38(46)37(45)35(31-42)49-40/h27,29,33-35,37-40,42-43,45-47H,3-26,28,30-32H2,1-2H3,(H,41,44)/b29-27+/t33-,34+,35+,37+,38-,39+,40+/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/CCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
49
Rings
1
Aromatic Rings
0
Rotatable Bonds
33
Van der Waals Molecular Volume
764.24
Topological Polar Surface Area
150.78
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
8
logP
9.96
Molar Refractivity
202.75
Admin
Created at
-
Updated at
26th Jul 2021