Structure Database (LMSD)
Common Name
omega-linoleoyloxy-Cer(d22:1/30:0)
Systematic Name
N-(30-(9Z,12Z-octadecadienoyloxy)-triacontanoyl)-docosasphing-4E-enine
Synonyms
- Cer[EOS]
- N-(30-linoleoyloxy-triacontanoyl)-docosasphing-4E-enine
- Cer(d22:1/30:0
- 18:2(9Z,12Z))
LM ID
LMSP02040069
Formula
Exact Mass
Calculate m/z
1068.018374
Sum Composition
Status
Active
3D model of omega-linoleoyloxy-Cer(d22:1/30:0)
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)
WMEBOVZTYHTTCQ-CCFSJQEESA-N
InChi (Click to copy)
InChI=1S/C70H133NO5/c1-3-5-7-9-11-13-15-17-19-31-35-38-42-46-50-54-58-62-68(73)67(66-72)71-69(74)63-59-55-51-47-43-39-36-32-29-27-25-23-21-20-22-24-26-28-30-33-37-41-45-49-53-57-61-65-76-70(75)64-60-56-52-48-44-40-34-18-16-14-12-10-8-6-4-2/h12,14,18,34,58,62,67-68,72-73H,3-11,13,15-17,19-33,35-57,59-61,63-66H2,1-2H3,(H,71,74)/b14-12-,34-18-,62-58+/t67-,68+/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/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
76
Rings
0
Aromatic Rings
0
Rotatable Bonds
65
Van der Waals Molecular Volume
1261.31
Topological Polar Surface Area
95.86
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
23.06
Molar Refractivity
335.31
Admin
Created at
2nd Apr 2020
Updated at
7th Apr 2020