Structure Database (LMSD)

Common Name
Cer(m18:1(4E)/18:0)
Systematic Name
N-(octadecanoyl)-1-deoxysphing-4-enine
Synonyms
  • C18 1-deoxyCer
LM ID
LMSP00000005
Formula
C36H71NO2
Exact Mass
Calculate m/z
549.548479
Sum Composition
Cer 36:1;O
Abbrev Chains
Cer 18:1;O/18:0
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)
WKFFJTRQKXSEOH-UPWYEYIYSA-N
InChi (Click to copy)
InChI=1S/C36H71NO2/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-36(39)37-34(3)35(38)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h30,32,34-35,38H,4-29,31,33H2,1-3H3,(H,37,39)/b32-30+/t34-,35+/m0/s1
SMILES (Click to copy)
[C@](C)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
73242196

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 0
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 654.66
Topological Polar Surface Area 49.33
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 11.94
Molar Refractivity 174.40

Admin

Created at
-
Updated at
14th Dec 2021