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
Classification
Category
Main Class
Sub Class
Reactions
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References
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
Other Databases
PubChem CID
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
Admin
Created at
8th Jun 2020
Updated at
8th Jun 2020