Structure Database (LMSD)
Common Name
Cer(d14:1(4E)/22:0(2OH))
Systematic Name
N-(2-hydroxy-docosanoyl)-tetradecasphing-4-enine
Synonyms
- Cer[AS]
LM ID
LMSP02010070
Formula
Exact Mass
Calculate m/z
581.538309
Sum Composition
Abbrev Chains
Cer 14:1;O2/22:0;O
Status
Active
3D model of Cer(d14:1(4E)/22:0(2OH))
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)
YJJWDRMSMWBUDF-LVTSMTQESA-N
InChi (Click to copy)
InChI=1S/C36H71NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-31-35(40)36(41)37-33(32-38)34(39)30-28-26-24-22-12-10-8-6-4-2/h28,30,33-35,38-40H,3-27,29,31-32H2,1-2H3,(H,37,41)/b30-28+/t33-,34+,35?/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(C(O)CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
41
Rings
0
Aromatic Rings
0
Rotatable Bonds
32
Van der Waals Molecular Volume
672.24
Topological Polar Surface Area
89.79
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
4
logP
10.46
Molar Refractivity
178.20
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Created at
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Updated at
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