Structure Database (LMSD)

Common Name
Cer(m18:1(4E)/22:0)
Systematic Name
N-(docosanoyl)-1-deoxysphing-4-enine
Synonyms
  • C22 1-deoxyCer
LM ID
LMSP00000007
Formula
C40H79NO2
Exact Mass
Calculate m/z
605.611079
Sum Composition
Cer 40:1;O
Abbrev Chains
Cer 18:1;O/22:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
1-deoxyceramides [SP0206]

String Representations

InChiKey (Click to copy)
GIVCYRSEMPVPDJ-FZWDWFDPSA-N
InChi (Click to copy)
InChI=1S/C40H79NO2/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-40(43)41-38(3)39(42)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2/h34,36,38-39,42H,4-33,35,37H2,1-3H3,(H,41,43)/b36-34+/t38-,39+/m0/s1
SMILES (Click to copy)
[C@](C)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
73242198

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 723.86
Topological Polar Surface Area 49.33
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 13.50
Molar Refractivity 192.87

Admin

Created at
-
Updated at
14th Dec 2021