Structure Database (LMSD)
Common Name
Cer(d16:0/22:0)
Systematic Name
N-(docosanoyl)-hexadecasphinganine
Synonyms
- Cer[NDS]
LM ID
LMSP02020069
Formula
Exact Mass
Calculate m/z
595.590344
Sum Composition
Abbrev Chains
Cer 16:0;O2/22:0
Status
Active
3D model of Cer(d16:0/22:0)
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)
BRMXVFYGZHLLPQ-PQQNNWGCSA-N
InChi (Click to copy)
InChI=1S/C38H77NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h36-37,40-41H,3-35H2,1-2H3,(H,39,42)/t36-,37+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
0
Aromatic Rings
0
Rotatable Bonds
35
Van der Waals Molecular Volume
700.69
Topological Polar Surface Area
69.56
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
12.20
Molar Refractivity
185.63
Admin
Created at
31st May 2020
Updated at
31st May 2020