Structure Database (LMSD)
Common Name
Cer(d18:2/26:0(2OH))
Systematic Name
N-(2-hydroxy-hexacosanoyl)-4E,14Z-sphingadienine
Synonyms
- Cer[ASD]
LM ID
LMSP02020065
Formula
Exact Mass
Calculate m/z
691.647859
Sum Composition
Abbrev Chains
Cer 18:2;O2/26:0;O
Status
Active
3D model of Cer(d18:2/26:0(2OH))
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)
DXMGYIZMJNLAHI-JJDLBEETSA-N
InChi (Click to copy)
InChI=1S/C44H85NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(48)44(49)45-41(40-46)42(47)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h8,10,36,38,41-43,46-48H,3-7,9,11-35,37,39-40H2,1-2H3,(H,45,49)/b10-8-,38-36+/t41-,42+,43?/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(C(O)CCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
49
Rings
0
Aromatic Rings
0
Rotatable Bonds
39
Van der Waals Molecular Volume
808.00
Topological Polar Surface Area
89.79
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
13.35
Molar Refractivity
215.05
Admin
Created at
18th May 2020
Updated at
12th Mar 2024