Structure Database (LMSD)
Common Name
meCer(d19:1/22:0)
Systematic Name
N-(docosanoyl)-16S-methylsphing-4-enine
Synonyms
LM ID
LMSP02010223
Formula
Exact Mass
Calculate m/z
635.621644
Sum Composition
Status
Active
3D model of meCer(d19:1/22:0)
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)
OSDVLDOXWCDJJD-JMTILLPGSA-N
InChi (Click to copy)
InChI=1S/C41H81NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-36-41(45)42-39(37-43)40(44)35-32-29-26-23-21-20-22-25-28-31-34-38(3)5-2/h32,35,38-40,43-44H,4-31,33-34,36-37H2,1-3H3,(H,42,45)/b35-32+/t38-,39-,40+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCC[C@@H](C)CC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
45
Rings
Aromatic Rings
Rotatable Bonds
36
Van der Waals Molecular Volume
749.95
Topological Polar Surface Area
69.56
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
13.01
Molar Refractivity
199.32
Admin
Created at
13th Jun 2023
Updated at
13th Jun 2023