Structure Database (LMSD)
Common Name
Cer(d18:1(8E)/16:0(2OH[R]))
Systematic Name
N-(2R-hydroxyhexadecanoyl)-8E-octadecasphingenine
Synonyms
- N-(1,3-dihydroxyoctadec-8-en-2-yl)-2-hydroxyhexadecanamide
LM ID
LMSP02010099
Formula
Exact Mass
Calculate m/z
553.507009
Sum Composition
Abbrev Chains
Cer 18:1;O2/16:0;O
Status
Active
3D model of Cer(d18:1(8E)/16:0(2OH[R]))
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
YHEYVZJWYNYBFN-BNSIVLFQSA-N
InChi (Click to copy)
InChI=1S/C34H67NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-32(37)31(30-36)35-34(39)33(38)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,31-33,36-38H,3-18,21-30H2,1-2H3,(H,35,39)/b20-19+/t31-,32+,33+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC([C@H](O)CCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCC/C=C/CCCCCCCCC
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Avena abyssinica
(#146529)
Magnoliopsida
(#3398)
Potential application of oat-derived ceramides in improving skin barrier function: Part 1. Isolation and structural characterization.,
J Chromatogr B Analyt Technol Biomed Life Sci, 2017
J Chromatogr B Analyt Technol Biomed Life Sci, 2017
Pubmed ID:
28950193
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
39
Rings
0
Aromatic Rings
0
Rotatable Bonds
30
Van der Waals Molecular Volume
637.64
Topological Polar Surface Area
89.79
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
9.68
Molar Refractivity
168.97
Reactions
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Admin
Created at
-
Updated at
18th Mar 2021