Structure Database (LMSD)
Common Name
omega-linoleoyloxy-Cer(d16:1/32:0)
Systematic Name
N-(32-(9Z,12Z-octadecadienoyloxy)-dotriacontanoyl)-hexadecasphing-4E-enine
Synonyms
- Cer[EOS]
- N-(32-linoleoyloxy-dotriacontanoyl)-hexadecasphing-4E-enine
- Cer(d16:1/32:0
- 18:2(9Z,12Z))
LM ID
LMSP02040039
Formula
Exact Mass
Calculate m/z
1011.955774
Sum Composition
Status
Active
3D model of omega-linoleoyloxy-Cer(d16:1/32:0)
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)
HTSMVHIJYCFIGO-LLGAYTHZSA-N
InChi (Click to copy)
InChI=1S/C66H125NO5/c1-3-5-7-9-11-13-15-16-32-36-40-44-48-52-56-60-66(71)72-61-57-53-49-45-41-37-34-31-29-27-25-23-21-19-17-18-20-22-24-26-28-30-33-35-39-43-47-51-55-59-65(70)67-63(62-68)64(69)58-54-50-46-42-38-14-12-10-8-6-4-2/h11,13,16,32,54,58,63-64,68-69H,3-10,12,14-15,17-31,33-53,55-57,59-62H2,1-2H3,(H,67,70)/b13-11-,32-16-,58-54+/t63-,64+/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/CCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
72
Rings
0
Aromatic Rings
0
Rotatable Bonds
61
Van der Waals Molecular Volume
1192.11
Topological Polar Surface Area
95.86
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
21.50
Molar Refractivity
316.84
Admin
Created at
1st Apr 2020
Updated at
7th Apr 2020