Structure Database (LMSD)
Common Name
Cer(d18:1(4E)/31:0(3OH))
Systematic Name
N-(3R-hydroxy-hentriacontanoyl)-sphing-4-enine
Synonyms
- N-(3R-hydroxy-hentriacontanoyl)-sphingosine
- Cer[BS]
LM ID
LMSP02010210
Formula
Exact Mass
Calculate m/z
763.741759
Sum Composition
Abbrev Chains
Cer 18:1;O2/31:0;O
Status
Active
3D model of Cer(d18:1(4E)/31:0(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)
RQWDGKWNSYUOFG-UVYCCHECSA-N
InChi (Click to copy)
InChI=1S/C49H97NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-32-34-36-38-40-42-46(52)44-49(54)50-47(45-51)48(53)43-41-39-37-35-33-30-16-14-12-10-8-6-4-2/h41,43,46-48,51-53H,3-40,42,44-45H2,1-2H3,(H,50,54)/b43-41+/t46-,47+,48-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(C[C@H](O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
0
Aromatic Rings
0
Rotatable Bonds
45
Van der Waals Molecular Volume
897.14
Topological Polar Surface Area
89.79
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
15.53
Molar Refractivity
238.22
Reactions
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Admin
Created at
8th Jun 2020
Updated at
8th Jun 2020