Structure Database (LMSD)
Common Name
omega-linoleoyloxy-Cer(d22:1/29:0)
Systematic Name
N-(29-(9Z,12Z-octadecadienoyloxy)-nonacosanoyl)-docosasphing-4E-enine
Synonyms
- Cer[EOS]
- N-(29-linoleoyloxy-nonacosanoyl)-docosasphing-4E-enine
- Cer(d22:1/29:0
- 18:2(9Z,12Z))
LM ID
LMSP02040070
Formula
Exact Mass
Calculate m/z
1054.002724
Sum Composition
Status
Active
3D model of omega-linoleoyloxy-Cer(d22:1/29:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
String Representations
InChiKey (Click to copy)
HLGKNGCKSQTFJX-OUDVJRITSA-N
InChi (Click to copy)
InChI=1S/C69H131NO5/c1-3-5-7-9-11-13-15-17-19-30-34-37-41-45-49-53-57-61-67(72)66(65-71)70-68(73)62-58-54-50-46-42-38-35-31-28-26-24-22-20-21-23-25-27-29-32-36-40-44-48-52-56-60-64-75-69(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(CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCCCC
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