Structure Database (LMSD)

Common Name
O-malonylcarnitine
Systematic Name
3-[(carboxyacetyl)oxy]-4-(trimethylazaniumyl)butanoate
Synonyms
  • 3-[(carboxyacetyl)oxy]-4-(trimethylammonio)butanoate
  • malonylcarnitine
LM ID
LMFA07070093
Status
Active
Exact Mass
Calculate m/z
247.105589
Formula
Abbrev


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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
ZGNBLKBZJBJFDG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)
SMILES (Click to copy)
O(C(CC(=O)O)=O)C(CC(=O)[O-])C[N+](C)(C)C

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 237.38
Topological Polar Surface Area 103.73
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP -1.21
Molar Refractivity 56.34

Reactions

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Reactions graph legend

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Created at
-
Updated at
25th Apr 2022