Structure Database (LMSD)
Common Name
Cer(m18:1(4E)/16:0)
Systematic Name
N-(hexadecanoyl)-1-deoxysphing-4-enine
Synonyms
- C16 1-deoxyCer
LM ID
LMSP00000004
Formula
Exact Mass
Calculate m/z
521.517179
Sum Composition
Abbrev Chains
Cer 18:1;O/16:0
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of Cer(m18:1(4E)/16:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
String Representations
InChiKey (Click to copy)
OMAZTBDOTJASLA-RLLISAASSA-N
InChi (Click to copy)
InChI=1S/C34H67NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-33(36)32(3)35-34(37)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h28,30,32-33,36H,4-27,29,31H2,1-3H3,(H,35,37)/b30-28+/t32-,33+/m0/s1
SMILES (Click to copy)
[C@](C)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
37
Rings
0
Aromatic Rings
0
Rotatable Bonds
29
Van der Waals Molecular Volume
620.06
Topological Polar Surface Area
49.33
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
11.16
Molar Refractivity
165.17
Admin
Created at
-
Updated at
14th Dec 2021