Structure Database (LMSD)

Common Name
3-hydroxybutyrylcarnitine
Systematic Name
3-[(3-hydroxybutanoyl)oxy]-4-(trimethylazaniumyl)butanoate
Synonyms
  • 3-[(3-hydroxybutanoyl)oxy]-4-(trimethylammonio)butanoate
  • beta-hydroxybutyrylcarnitine
LM ID
LMFA07070037
Status
Active
Exact Mass
Calculate m/z
247.141974
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)
UEFRDQSMQXDWTO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C11H21NO5/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4/h8-9,13H,5-7H2,1-4H3
SMILES (Click to copy)
C(C[N+](C)(C)C)(OC(=O)CC(O)C)CC(=O)[O-]

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 248.53
Topological Polar Surface Area 86.66
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP -0.63
Molar Refractivity 60.90

Reactions

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Reactions graph legend

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Created at
-
Updated at
25th Apr 2022