Structure Database (LMSD)
Common Name
omega-linoleoyloxy-Cer(d20:1/34:0)
Systematic Name
N-(34-(9Z,12Z-octadecadienoyloxy)-tetratriacontanoyl)-eicosasphing-4E-enine
Synonyms
- Cer[EOS]
- N-(34-linoleoyloxy-tetratriacontanoyl)-eicosasphing-4E-enine
- Cer(d20:1/34:0
- 18:2(9Z,12Z))
LM ID
LMSP02040058
Formula
Exact Mass
Calculate m/z
1096.049674
Sum Composition
Status
Active
3D model of omega-linoleoyloxy-Cer(d20:1/34:0)
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)
LPXQDIYVRZJWPL-XEEUEAHMSA-N
InChi (Click to copy)
InChI=1S/C72H137NO5/c1-3-5-7-9-11-13-15-17-36-40-44-48-52-56-60-64-70(75)69(68-74)73-71(76)65-61-57-53-49-45-41-38-34-32-30-28-26-24-22-20-19-21-23-25-27-29-31-33-35-39-43-47-51-55-59-63-67-78-72(77)66-62-58-54-50-46-42-37-18-16-14-12-10-8-6-4-2/h12,14,18,37,60,64,69-70,74-75H,3-11,13,15-17,19-36,38-59,61-63,65-68H2,1-2H3,(H,73,76)/b14-12-,37-18-,64-60+/t69-,70+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
78
Rings
0
Aromatic Rings
0
Rotatable Bonds
67
Van der Waals Molecular Volume
1295.91
Topological Polar Surface Area
95.86
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
23.84
Molar Refractivity
344.54
Admin
Created at
2nd Apr 2020
Updated at
7th Apr 2020