Structure Database (LMSD)
Common Name
Cer(d18:2/27:0(2OH))
Systematic Name
N-(2-hydroxy-heptacosanoyl)-4E,14Z-sphingadienine
Synonyms
- Cer[ASD]
LM ID
LMSP02020066
Formula
Exact Mass
Calculate m/z
705.663509
Sum Composition
Abbrev Chains
Cer 18:2;O2/27:0;O
Status
Active
3D model of Cer(d18:2/27:0(2OH))
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
RMRPWIKLLWFMET-LGPBGMBWSA-N
InChi (Click to copy)
InChI=1S/C45H87NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(49)45(50)46-42(41-47)43(48)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h8,10,37,39,42-44,47-49H,3-7,9,11-36,38,40-41H2,1-2H3,(H,46,50)/b10-8-,39-37+/t42-,43+,44?/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(C(O)CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC
References
Calculated Physicochemical Properties
Heavy Atoms
50
Rings
0
Aromatic Rings
0
Rotatable Bonds
40
Van der Waals Molecular Volume
825.30
Topological Polar Surface Area
89.79
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
13.74
Molar Refractivity
219.66
Admin
Created at
18th May 2020
Updated at
12th Mar 2024