Structure Database (LMSD)
Common Name
6-Keto-decanoylcarnitine
Systematic Name
3-[(6-oxodecanoyl)oxy]-4-(trimethylazaniumyl)butanoate
Synonyms
LM ID
LMFA07070047
Formula
Exact Mass
Calculate m/z
329.220224
Sum Composition
Status
Active
3D model of 6-Keto-decanoylcarnitine
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)
DZALQUYFNHIYDL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H31NO5/c1-5-6-9-14(19)10-7-8-11-17(22)23-15(12-16(20)21)13-18(2,3)4/h15H,5-13H2,1-4H3
SMILES (Click to copy)
C(C)CCC(=O)CCCCC(OC(C[N+](C)(C)C)CC(=O)[O-])=O
References
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
0
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
349.69
Topological Polar Surface Area
83.50
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
6
logP
1.64
Molar Refractivity
87.09
Reactions
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Admin
Created at
-
Updated at
25th Apr 2022