Structure Database (LMSD)

Common Name
Valerylcarnitine
Systematic Name
(3S)-3-(pentanoyloxy)-4-(trimethylazaniumyl)butanoate
Synonyms
LM ID
LMFA07070111
Formula
C12H23NO4
Exact Mass
Calculate m/z
245.162709
Sum Composition
CAR 5:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acyl carnitines [FA0707]

String Representations

InChiKey (Click to copy)
VSNFQQXVMPSASB-JTQLQIEISA-N
InChi (Click to copy)
InChI=1S/C12H23NO4/c1-5-6-7-12(16)17-10(8-11(14)15)9-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1
SMILES (Click to copy)
[C@H](C[N+](C)(C)C)(OC(=O)CCCC)CC(=O)[O-]

References

Other Databases

HMDB ID
HMDB0013128
CHEBI ID
165624
PubChem CID
53481619

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 257.04
Topological Polar Surface Area 66.43
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 0.51
Molar Refractivity 63.62

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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Reactions graph legend

Admin

Created at
-
Updated at
25th Apr 2022