Structure Database (LMSD)
Common Name
omega-linoleoyloxy-Cer(t20:1(6OH)/30:0)
Systematic Name
N-(30-(9Z,12Z-octadecadienoyloxy)-triacontanoyl)-6R-hydroxy-eicosasphing-4E-enine
Synonyms
- Cer[EOH]
- N-(30-linoleoyloxy-triacontanoyl)-6-hydroxy-eicosasphing-4E-enine
- Cer(d20:1(6OH)/30:0
- 18:2(9Z,12Z))
LM ID
LMSP02040091
Formula
Exact Mass
Calculate m/z
1055.981989
Sum Composition
Status
Active
3D model of omega-linoleoyloxy-Cer(t20:1(6OH)/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)
HUBJAPJHKAQGKB-DQYICMNKSA-N
InChi (Click to copy)
InChI=1S/C68H129NO6/c1-3-5-7-9-11-13-15-17-31-35-39-43-47-51-55-59-68(74)75-62-56-52-48-44-40-36-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-34-38-42-46-50-54-58-67(73)69-65(63-70)66(72)61-60-64(71)57-53-49-45-41-37-16-14-12-10-8-6-4-2/h11,13,17,31,60-61,64-66,70-72H,3-10,12,14-16,18-30,32-59,62-63H2,1-2H3,(H,69,73)/b13-11-,31-17-,61-60+/t64-,65+,66-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/[C@H](O)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
75
Rings
0
Aromatic Rings
0
Rotatable Bonds
63
Van der Waals Molecular Volume
1235.50
Topological Polar Surface Area
116.09
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
7
logP
21.54
Molar Refractivity
327.97
Admin
Created at
3rd Apr 2020
Updated at
14th Jul 2021