Structure Database (LMSD)
Common Name
omega-linoleoyloxy-Cer(t18:1(6OH)/31:0)
Systematic Name
N-(31-(9Z,12Z-octadecadienoyloxy)-hentriacontanoyl)-6R-hydroxy-sphing-4E-enine
Synonyms
- Cer[EOH]
- N-(31-linoleoyloxy-hentriacontanoyl)-6-hydroxy-sphing-4E-enine
- Cer(d18:1(6OH)/31:0
- 18:2(9Z,12Z))
LM ID
LMSP02040075
Formula
Exact Mass
Calculate m/z
1041.966339
Sum Composition
Status
Active
3D model of omega-linoleoyloxy-Cer(t18:1(6OH)/31:0)
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)
ABUASDZMNUEQNN-CGWIXKCUSA-N
InChi (Click to copy)
InChI=1S/C67H127NO6/c1-3-5-7-9-11-13-15-16-31-35-38-42-46-50-54-58-67(73)74-61-55-51-47-43-39-36-33-30-28-26-24-22-20-18-17-19-21-23-25-27-29-32-34-37-41-45-49-53-57-66(72)68-64(62-69)65(71)60-59-63(70)56-52-48-44-40-14-12-10-8-6-4-2/h11,13,16,31,59-60,63-65,69-71H,3-10,12,14-15,17-30,32-58,61-62H2,1-2H3,(H,68,72)/b13-11-,31-16-,60-59+/t63-,64+,65-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/[C@H](O)CCCCCCCCCCCC
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
62
Van der Waals Molecular Volume
1218.20
Topological Polar Surface Area
116.09
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
7
logP
21.15
Molar Refractivity
323.36
Admin
Created at
2nd Apr 2020
Updated at
4th May 2020