Structure Database (LMSD)
Common Name
omega-linoleoyloxy-Cer(d18:1/32:0)
Systematic Name
N-(32-(9Z,12Z-octadecadienoyloxy)-dotriacontanoyl)-sphing-4E-enine
Synonyms
- Cer[EOS]
- N-(32-linoleoyloxy-dotriacontanoyl)-sphing-4E-enine
- Cer(d18:1/32:0
- 18:2(9Z,12Z))
LM ID
LMSP02040020
Formula
Exact Mass
Calculate m/z
1039.987074
Sum Composition
Status
Active
3D model of omega-linoleoyloxy-Cer(d18:1/32:0)
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)
NKZDGPMKCOVGRH-ARKMRHPDSA-N
InChi (Click to copy)
InChI=1S/C68H129NO5/c1-3-5-7-9-11-13-15-17-33-38-42-46-50-54-58-62-68(73)74-63-59-55-51-47-43-39-35-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-34-37-41-45-49-53-57-61-67(72)69-65(64-70)66(71)60-56-52-48-44-40-36-16-14-12-10-8-6-4-2/h11,13,17,33,56,60,65-66,70-71H,3-10,12,14-16,18-32,34-55,57-59,61-64H2,1-2H3,(H,69,72)/b13-11-,33-17-,60-56+/t65-,66+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
74
Rings
0
Aromatic Rings
0
Rotatable Bonds
63
Van der Waals Molecular Volume
1226.71
Topological Polar Surface Area
95.86
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
22.28
Molar Refractivity
326.07
Admin
Created at
23rd Mar 2020
Updated at
7th Apr 2020