Structure Database (LMSD)

Common Name
hydroxyisovaleroyl carnitine
Systematic Name
3-hydroxy-3-isovaleryloxy-4-(trimethylammonio)butyrate
Synonyms
LM ID
LMFA07070073
Status
Active
Exact Mass
Calculate m/z
261.157624
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)
DHRNMNHPSWBJEN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H23NO5/c1-9(2)6-11(16)18-12(17,7-10(14)15)8-13(3,4)5/h9,17H,6-8H2,1-5H3
SMILES (Click to copy)
O(C(CC(C)C)=O)C(CC(=O)[O-])(C[N+](C)(C)C)O

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 265.83
Topological Polar Surface Area 86.66
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP -0.32
Molar Refractivity 64.71

Reactions

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Reactions graph legend

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Created at
-
Updated at
25th Apr 2022