Structure Database (LMSD)
Common Name
Cer(m18:1(4E)/26:1(17Z))
Systematic Name
N-(17Z-hexacosenoyl)-1-deoxysphing-4-enine
Synonyms
- C26:1 1-deoxyCer
LM ID
LMSP00000011
Formula
Exact Mass
Calculate m/z
659.658029
Sum Composition
Abbrev Chains
Cer 18:1;O/26:1
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of Cer(m18:1(4E)/26:1(17Z))
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)
GHGJVVBDBDHPTP-FNBOWXFPSA-N
InChi (Click to copy)
InChI=1S/C44H85NO2/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-44(47)45-42(3)43(46)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2/h18-19,38,40,42-43,46H,4-17,20-37,39,41H2,1-3H3,(H,45,47)/b19-18-,40-38+/t42-,43+/m0/s1
SMILES (Click to copy)
[C@](C)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
47
Rings
0
Aromatic Rings
0
Rotatable Bonds
38
Van der Waals Molecular Volume
790.42
Topological Polar Surface Area
49.33
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
14.84
Molar Refractivity
211.24
Admin
Created at
-
Updated at
14th Dec 2021