Structure Database (LMSD)
Common Name
omega-linoleoyloxy-Cer(t20:1(6OH)/32:0)
Systematic Name
N-(32-(9Z,12Z-octadecadienoyloxy)-dotriacontanoyl)-6R-hydroxy-eicosasphing-4E-enine
Synonyms
- Cer[EOH]
- N-(32-linoleoyloxy-dotriacontanoyl)-6-hydroxy-eicosasphing-4E-enine
- Cer(d20:1(6OH)/32:0
- 18:2(9Z,12Z))
LM ID
LMSP02040089
Formula
Exact Mass
Calculate m/z
1084.013289
Sum Composition
Status
Active
3D model of omega-linoleoyloxy-Cer(t20:1(6OH)/32:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Comments
Submitted by J.Wray
Taxonomy Information
String Representations
InChiKey (Click to copy)
SFDBLJBBOAPZNK-VHTUDUKASA-N
InChi (Click to copy)
InChI=1S/C70H133NO6/c1-3-5-7-9-11-13-15-17-33-37-41-45-49-53-57-61-70(76)77-64-58-54-50-46-42-38-35-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-34-36-40-44-48-52-56-60-69(75)71-67(65-72)68(74)63-62-66(73)59-55-51-47-43-39-16-14-12-10-8-6-4-2/h11,13,17,33,62-63,66-68,72-74H,3-10,12,14-16,18-32,34-61,64-65H2,1-2H3,(H,71,75)/b13-11-,33-17-,63-62+/t66-,67+,68-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/[C@H](O)CCCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
77
Rings
0
Aromatic Rings
0
Rotatable Bonds
65
Van der Waals Molecular Volume
1270.10
Topological Polar Surface Area
116.09
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
7
logP
22.32
Molar Refractivity
337.21
Admin
Created at
3rd Apr 2020
Updated at
4th May 2020