Structure Database (LMSD)
Common Name
Cer(d18:1(4E)/25:0(3OH))
Systematic Name
N-(3R-hydroxy-pentacosanoyl)-sphing-4-enine
Synonyms
- N-(3R-hydroxy-pentacosanoyl)-sphingosine
- Cer[BS]
LM ID
LMSP02010215
Formula
Exact Mass
Calculate m/z
679.647859
Sum Composition
Abbrev Chains
Cer 18:1;O2/25:0;O
Status
Active
3D model of Cer(d18:1(4E)/25:0(3OH))
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)
RVHWDGVDOMFLBT-YICUCDGJSA-N
InChi (Click to copy)
InChI=1S/C43H85NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-40(46)38-43(48)44-41(39-45)42(47)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h35,37,40-42,45-47H,3-34,36,38-39H2,1-2H3,(H,44,48)/b37-35+/t40-,41+,42-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(C[C@H](O)CCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
48
Rings
0
Aromatic Rings
0
Rotatable Bonds
39
Van der Waals Molecular Volume
793.34
Topological Polar Surface Area
89.79
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
13.19
Molar Refractivity
210.52
Reactions
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Admin
Created at
8th Jun 2020
Updated at
8th Jun 2020