Structure Database (LMSD)
Common Name
Cer(t18:1(6OH)/28:0(2OH))
Systematic Name
N-(2-hydroxyoctacosanoyl)-6R-hydroxy-sphing-4E-enine
Synonyms
- N-(2-hydroxyoctacosanoyl)-hydroxyceramide
- Cer[AH]
LM ID
LMSP02010181
Status
Active
Exact Mass
Calculate m/z
737.689724
Formula
Abbrev
Abbrev Chains
Cer 18:1;O3/28:0;O
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
QLYFNNQIROFDLX-SUHQFPIQSA-N
InChi (Click to copy)
InChI=1S/C46H91NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-45(51)46(52)47-43(41-48)44(50)40-39-42(49)37-35-33-31-29-14-12-10-8-6-4-2/h39-40,42-45,48-51H,3-38,41H2,1-2H3,(H,47,52)/b40-39+/t42-,43+,44-,45?/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/[C@H](O)CCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
0
Aromatic Rings
0
Rotatable Bonds
42
Van der Waals Molecular Volume
854.03
Topological Polar Surface Area
110.02
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
6
logP
13.62
Molar Refractivity
226.27
Admin
Created at
6th May 2020
Updated at
6th May 2020