Structure Database (LMSD)
Common Name
Cer(m18:1(4E)/20:0)
Systematic Name
N-(eicosanoyl)-1-deoxysphing-4-enine
Synonyms
- C20 1-deoxyCer
LM ID
LMSP00000006
Formula
Exact Mass
Calculate m/z
577.579779
Sum Composition
Abbrev Chains
Cer 18:1;O/20:0
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of Cer(m18:1(4E)/20:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
String Representations
InChiKey (Click to copy)
BDOKQOQOGQPDCY-QJWMWEEBSA-N
InChi (Click to copy)
InChI=1S/C38H75NO2/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-38(41)39-36(3)37(40)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2/h32,34,36-37,40H,4-31,33,35H2,1-3H3,(H,39,41)/b34-32+/t36-,37+/m0/s1
SMILES (Click to copy)
[C@](C)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
41
Rings
0
Aromatic Rings
0
Rotatable Bonds
33
Van der Waals Molecular Volume
689.26
Topological Polar Surface Area
49.33
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
12.72
Molar Refractivity
183.63
Admin
Created at
-
Updated at
14th Dec 2021