Structure Database (LMSD)
Common Name
omega-linoleoyloxy-Cer(d21:1/30:0)
Systematic Name
N-(30-(9Z,12Z-octadecadienoyloxy)-triacontanoyl)-heneicosasphing-4E-enine
Synonyms
- Cer[EOS]
- N-(30-linoleoyloxy-triacontanoyl)-heneicosasphing-4E-enine
- Cer(d21:1/30:0
- 18:2(9Z,12Z))
LM ID
LMSP02040063
Formula
Exact Mass
Calculate m/z
1054.002724
Sum Composition
Status
Active
3D model of omega-linoleoyloxy-Cer(d21:1/30:0)
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)
UYGMFUAWNDLSMR-OUDVJRITSA-N
InChi (Click to copy)
InChI=1S/C69H131NO5/c1-3-5-7-9-11-13-15-17-19-34-37-41-45-49-53-57-61-67(72)66(65-71)70-68(73)62-58-54-50-46-42-38-35-31-29-27-25-23-21-20-22-24-26-28-30-32-36-40-44-48-52-56-60-64-75-69(74)63-59-55-51-47-43-39-33-18-16-14-12-10-8-6-4-2/h12,14,18,33,57,61,66-67,71-72H,3-11,13,15-17,19-32,34-56,58-60,62-65H2,1-2H3,(H,70,73)/b14-12-,33-18-,61-57+/t66-,67+/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/CCCCCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
75
Rings
0
Aromatic Rings
0
Rotatable Bonds
64
Van der Waals Molecular Volume
1244.01
Topological Polar Surface Area
95.86
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
22.67
Molar Refractivity
330.69
Admin
Created at
2nd Apr 2020
Updated at
7th Apr 2020