Structure Database (LMSD)

Common Name
(5Z)-13-carboxytridec-5-enoylcarnitine
Systematic Name
3-{[(5Z)-13-carboxytridec-5-enoyl]oxy}-4-(trimethylazaniumyl)butanoate
Synonyms
  • 3-{[(5Z)-13-carboxytridec-5-enoyl]oxy}-4-(trimethylammonio)butanoate
LM ID
LMFA07070018
Status
Active
Exact Mass
Calculate m/z
399.262089
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)
HXMYXBDOFWDFBU-CLFYSBASSA-N
InChi (Click to copy)
InChI=1S/C21H37NO6/c1-22(2,3)17-18(16-20(25)26)28-21(27)15-13-11-9-7-5-4-6-8-10-12-14-19(23)24/h7,9,18H,4-6,8,10-17H2,1-3H3,(H-,23,24,25,26)/b9-7-
SMILES (Click to copy)
O(C(CCC/C=C\CCCCCCCC(=O)O)=O)C(CC(=O)[O-])C[N+](C)(C)C

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 425.04
Topological Polar Surface Area 103.73
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 2.86
Molar Refractivity 107.04

Reactions

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Reactions graph legend

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Created at
-
Updated at
25th Apr 2022