Structure Database (LMSD)
Common Name
Cer(d18:1(4E)/21:0(3OH))
Systematic Name
N-(3R-hydroxy-heneicosanoyl)-sphing-4-enine
Synonyms
- N-(3R-hydroxy-heneicosanoyl)-sphingosine
- Cer[BS]
LM ID
LMSP02010213
Formula
Exact Mass
Calculate m/z
623.585259
Sum Composition
Abbrev Chains
Cer 18:1;O2/21:0;O
Status
Active
3D model of Cer(d18:1(4E)/21:0(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)
MKVCYOQJDOVYCE-SUZJIITGSA-N
InChi (Click to copy)
InChI=1S/C39H77NO4/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-36(42)34-39(44)40-37(35-41)38(43)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h31,33,36-38,41-43H,3-30,32,34-35H2,1-2H3,(H,40,44)/b33-31+/t36-,37+,38-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(C[C@H](O)CCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
0
Aromatic Rings
0
Rotatable Bonds
35
Van der Waals Molecular Volume
724.14
Topological Polar Surface Area
89.79
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
11.63
Molar Refractivity
192.05
Reactions
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Admin
Created at
8th Jun 2020
Updated at
8th Jun 2020