Structure Database (LMSD)

Common Name
Docosa-4,7,10,13,16-pentaenoyl carnitine
Systematic Name
3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-4-(trimethylazaniumyl)butanoate
Synonyms
LM ID
LMFA07070061
Status
Active
Exact Mass
Calculate m/z
473.350509
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)
KRXOUZZWQXTUIB-IDERWEGCSA-N
InChi (Click to copy)
InChI=1S/C29H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h9-10,12-13,15-16,18-19,21-22,27H,5-8,11,14,17,20,23-26H2,1-4H3/b10-9+,13-12+,16-15+,19-18+,22-21+
SMILES (Click to copy)
O(C(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC)C(C[N+](C)(C)C)CC(=O)[O-]

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 0
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 537.94
Topological Polar Surface Area 66.43
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 6.02
Molar Refractivity 141.64

Reactions

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Reactions graph legend

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Created at
-
Updated at
25th Apr 2022