Structure Database (LMSD)
Common Name
O-sebacoylcarnitine
Systematic Name
3-[(9-carboxynonanoyl)oxy]-4-(trimethylazaniumyl)butanoate
Synonyms
- 3-[(9-carboxynonanoyl)oxy]-4-(trimethylammonio)butanoate
- sebacoylcarnitine
LM ID
LMFA07070100
Formula
Exact Mass
Calculate m/z
345.215139
Sum Composition
Status
Active
3D model of O-sebacoylcarnitine
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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String Representations
InChiKey (Click to copy)
GBFPILOKXGQZKW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H31NO6/c1-18(2,3)13-14(12-16(21)22)24-17(23)11-9-7-5-4-6-8-10-15(19)20/h14H,4-13H2,1-3H3,(H-,19,20,21,22)
SMILES (Click to copy)
O(C(CCCCCCCCC(=O)O)=O)C(CC([O-])=O)C[N+](C)(C)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
0
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
358.48
Topological Polar Surface Area
103.73
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
7
logP
1.52
Molar Refractivity
88.66
Admin
Created at
-
Updated at
25th Apr 2022