Structure Database (LMSD)

Common Name
3-hydroxyarachidonoylcarnitine
Systematic Name
3-{[(5Z,8Z,11Z,14Z)-3-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}-4-(trimethylazaniumyl)butanoate
Synonyms
  • 3-{[(5Z,8Z,11Z,14Z)-3-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}-4-(trimethylammonio)butanoate
LM ID
LMFA07070036
Status
Active
Exact Mass
Calculate m/z
463.329774
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)
OWZBCUNEIOMYKW-SNPVRQPZSA-N
InChi (Click to copy)
InChI=1S/C27H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(29)21-27(32)33-25(22-26(30)31)23-28(2,3)4/h9-10,12-13,15-16,18-19,24-25,29H,5-8,11,14,17,20-23H2,1-4H3/b10-9-,13-12-,16-15-,19-18-
SMILES (Click to copy)
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CC(O)CC(OC(C[N+](C)(C)C)CC([O-])=O)=O

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 514.77
Topological Polar Surface Area 86.66
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 4.72
Molar Refractivity 134.40

Reactions

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Created at
-
Updated at
25th Apr 2022