Structure Database (LMSD)
Common Name
omega-linoleoyloxy-Cer(t21:0/30:0)
Systematic Name
N-(30-(9Z,12Z-octadecadienoyloxy)-triacontanoyl)-4R-hydroxy-eicosasphinganine
Synonyms
- Cer[EOP]
- N-(30-linoleoyloxy-triacontanoyl)-eicosaphytosphingosine
- Cer(t21:0/30:0
- 18:2(9Z,12Z))
LM ID
LMSP02040160
Formula
Exact Mass
Calculate m/z
1072.013289
Sum Composition
Status
Active
3D model of omega-linoleoyloxy-Cer(t21:0/30:0)
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)
XGPFICSJPOTOOP-QJLIYHHHSA-N
InChi (Click to copy)
InChI=1S/C69H133NO6/c1-3-5-7-9-11-13-15-17-32-36-40-44-48-52-56-60-66(72)69(75)65(64-71)70-67(73)61-57-53-49-45-41-37-34-30-28-26-24-22-20-19-21-23-25-27-29-31-35-39-43-47-51-55-59-63-76-68(74)62-58-54-50-46-42-38-33-18-16-14-12-10-8-6-4-2/h12,14,18,33,65-66,69,71-72,75H,3-11,13,15-17,19-32,34-64H2,1-2H3,(H,70,73)/b14-12-,33-18-/t65-,66+,69-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)[C@H](O)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
1255.44
Topological Polar Surface Area
116.09
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
7
logP
22.16
Molar Refractivity
332.69
Admin
Created at
7th Apr 2020
Updated at
7th Apr 2020