Structure Database (LMSD)

Common Name
2-Hexenoylcarnitine
Systematic Name
3-[(2E)-hex-2-enoyloxy]-4-(trimethylazaniumyl)butanoate
Synonyms
LM ID
LMFA07070031
Status
Active
Exact Mass
Calculate m/z
257.162709
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)
JUAQYRSUSCWTQK-BQYQJAHWSA-N
InChi (Click to copy)
InChI=1S/C13H23NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h7-8,11H,5-6,9-10H2,1-4H3/b8-7+
SMILES (Click to copy)
C(C[N+](C)(C)C)(OC(=O)/C=C/CCC)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 9
Van der Waals Molecular Volume 271.70
Topological Polar Surface Area 66.43
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 0.67
Molar Refractivity 68.14

Reactions

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Reactions graph legend

Admin

Created at
-
Updated at
25th Apr 2022