Structure Database (LMSD)
Common Name
omega-linoleoyloxy-Cer(d22:1/28:0)
Systematic Name
N-(28-(9Z,12Z-octadecadienoyloxy)-octacosanoyl)-docosasphing-4E-enine
Synonyms
- Cer[EOS]
- N-(28-linoleoyloxy-octacosanoyl)-docosasphing-4E-enine
- Cer(d22:1/28:0
- 18:2(9Z,12Z))
LM ID
LMSP02040071
Formula
Exact Mass
Calculate m/z
1039.987074
Sum Composition
Status
Active
3D model of omega-linoleoyloxy-Cer(d22:1/28:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
VXHPJBVFEJHCPX-FMMGAELHSA-N
InChi (Click to copy)
InChI=1S/C68H129NO5/c1-3-5-7-9-11-13-15-17-19-29-33-36-40-44-48-52-56-60-66(71)65(64-70)69-67(72)61-57-53-49-45-41-37-34-30-27-25-23-21-20-22-24-26-28-31-35-39-43-47-51-55-59-63-74-68(73)62-58-54-50-46-42-38-32-18-16-14-12-10-8-6-4-2/h12,14,18,32,56,60,65-66,70-71H,3-11,13,15-17,19-31,33-55,57-59,61-64H2,1-2H3,(H,69,72)/b14-12-,32-18-,60-56+/t65-,66+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCCCC
References
Comments
Submitted by J.Wray
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
Lipid functions in skin: Differential effects of n-3 polyunsaturated fatty acids on cutaneous ceramides, in a human skin organ culture model.,
Biochim Biophys Acta Biomembr, 2017
Biochim Biophys Acta Biomembr, 2017
Pubmed ID:
28341437
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
74
Rings
0
Aromatic Rings
0
Rotatable Bonds
63
Van der Waals Molecular Volume
1226.71
Topological Polar Surface Area
95.86
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
22.28
Molar Refractivity
326.07
Admin
Created at
2nd Apr 2020
Updated at
7th Apr 2020