Structure Database (LMSD)
Common Name
omega-linoleoyloxy-Cer(d19:1/30:0)
Systematic Name
N-(30-(9Z,12Z-octadecadienoyloxy)-triacontanoyl)-nonadecasphing-4E-enine
Synonyms
- Cer[EOS]
- N-(30-linoleoyloxy-triacontanoyl)-nonadecasphing-4E-enine
- Cer(d19:1/30:0
- 18:2(9Z,12Z))
LM ID
LMSP02040045
Formula
Exact Mass
Calculate m/z
1025.971424
Sum Composition
Status
Active
3D model of omega-linoleoyloxy-Cer(d19:1/30:0)
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)
XLBYQOFKAGGGMI-VBQPEABDSA-N
InChi (Click to copy)
InChI=1S/C67H127NO5/c1-3-5-7-9-11-13-15-17-32-37-41-45-49-53-57-61-67(72)73-62-58-54-50-46-42-38-34-31-29-27-25-23-21-19-20-22-24-26-28-30-33-36-40-44-48-52-56-60-66(71)68-64(63-69)65(70)59-55-51-47-43-39-35-18-16-14-12-10-8-6-4-2/h11,13,17,32,55,59,64-65,69-70H,3-10,12,14-16,18-31,33-54,56-58,60-63H2,1-2H3,(H,68,71)/b13-11-,32-17-,59-55+/t64-,65+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCC
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
73
Rings
0
Aromatic Rings
0
Rotatable Bonds
62
Van der Waals Molecular Volume
1209.41
Topological Polar Surface Area
95.86
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
21.89
Molar Refractivity
321.46
Admin
Created at
1st Apr 2020
Updated at
7th Apr 2020