Structure Database (LMSD)

Common Name
Methylmalonylcarnitine
Systematic Name
(3S)-3-[(2-carboxy-2-methylacetyl)oxy]-4-(trimethylazaniumyl)butanoate
Synonyms
LM ID
LMFA07070081
Status
Active
Exact Mass
Calculate m/z
261.121239
Formula
Abbrev


Download as...
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)
XROYFEWIXXCPAW-MQWKRIRWSA-N
InChi (Click to copy)
InChI=1S/C11H19NO6/c1-7(10(15)16)11(17)18-8(5-9(13)14)6-12(2,3)4/h7-8H,5-6H2,1-4H3,(H-,13,14,15,16)/t7?,8-/m0/s1
SMILES (Click to copy)
[C@H](C[N+](C)(C)C)(OC(=O)C(C)C(=O)O)CC(=O)[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 254.68
Topological Polar Surface Area 103.73
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP -0.96
Molar Refractivity 60.89

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

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Created at
-
Updated at
25th Apr 2022