Structure Database (LMSD)

Common Name
N-(3-oxo-hexanoyl)-homoserine lactone
Systematic Name
N-(3-oxo-hexanoyl)-homoserine lactone
Synonyms
  • N-(3-Oxohexanoyl)homoserine lactone
LM ID
LMFA08030003
Formula
C10H15NO4
Exact Mass
Calculate m/z
213.100109
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
Fatty acyl homoserine lactones [FA0803]
Fatty Acids and Conjugates [FA01]
Oxo fatty acids [FA0106]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aliivibrio fischeri (#668)
Gammaproteobacteria (#1236)
Structural identification of autoinducer of Photobacterium fischeri luciferase,
Biochemistry, 1981
Pubmed ID: 7236614

String Representations

InChiKey (Click to copy)
YRYOXRMDHALAFL-QMMMGPOBSA-N
InChi (Click to copy)
InChI=1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)/t8-/m0/s1
SMILES (Click to copy)
[C@@H]1(CCOC1=O)NC(=O)CC(=O)CCC

Other Databases

KEGG ID
C11839
CHEBI ID
63789
PubChem CID
119133
Cayman ID
10011207
PDB ID
482

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 1
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 207.44
Topological Polar Surface Area 74.54
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 0.75
Molar Refractivity 53.04

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Created at
-
Updated at
17th Nov 2020