Structure Database (LMSD)

Common Name
(2E)-hexenedioylcarnitine
Systematic Name
3-{[(2E)-5-carboxypent-2-enoyl]oxy}-4-(trimethylazaniumyl)butanoate
Synonyms
  • 3-{[(2E)-5-carboxypent-2-enoyl]oxy}-4-(trimethylammonio)butanoate
  • trans-2-hexenedioylcarnitine
LM ID
LMFA07070013
Status
Active
Exact Mass
Calculate m/z
287.136889
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)
XBOISISLTCYSPV-FNORWQNLSA-N
InChi (Click to copy)
InChI=1S/C13H21NO6/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16/h5,7,10H,4,6,8-9H2,1-3H3,(H-,15,16,17,18)/b7-5+
SMILES (Click to copy)
C(C[N+](C)(C)C)(OC(=O)/C=C/CCC(=O)O)CC(=O)[O-]

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 286.64
Topological Polar Surface Area 103.73
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP -0.26
Molar Refractivity 70.10

Reactions

Click on an edge to display the reaction(s).
Reactions graph legend

Admin

Created at
-
Updated at
25th Apr 2022