Structure Database (LMSD)
Common Name
3S-hydroxydecanoylcarnitine
Systematic Name
3S-{[-3-hydroxydecanoyl]oxy}-4-(trimethylazaniumyl)butanoate
Synonyms
LM ID
LMFA07070132
Formula
Exact Mass
Calculate m/z
331.235874
Sum Composition
Status
Active (generated by computational methods)
3D model of 3S-hydroxydecanoylcarnitine
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Reactions
Filter by species:
ⓘ
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.
Click on an edge to display the reaction(s).
String Representations
InChiKey (Click to copy)
VCRSQDIROUELAR-LSDHHAIUSA-N
InChi (Click to copy)
InChI=1S/C17H33NO5/c1-5-6-7-8-9-10-14(19)11-17(22)23-15(12-16(20)21)13-18(2,3)4/h14-15,19H,5-13H2,1-4H3/t14-,15+/m0/s1
SMILES (Click to copy)
O=C(C[C@@H](O)CCCCCCC)O[C@](CC([O-])=O)(C[N+](C)(C)C)[H]
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
Aromatic Rings
Rotatable Bonds
14
Van der Waals Molecular Volume
352.33
Topological Polar Surface Area
86.66
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
6
logP
1.71
Molar Refractivity
88.60
Admin
Created at
24th Nov 2023
Updated at
24th Nov 2023