Structure Database (LMSD)

Common Name
N-(3-oxo-heptanoyl)-homoserine thiolactone
Systematic Name
N-(3-oxo-heptanoyl)-homoserine thiolactone
Synonyms
  • 3O-C7-HTL
LM ID
LMFA08020238
Formula
C11H17NO3S
Exact Mass
Calculate m/z
243.092916
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amines [FA0802]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Synthesis of N-acyl homoserine lactone analogues reveals strong activators of SdiA, the Salmonella enterica serovar Typhimurium LuxR homologue,
Appl Environ Microbiol, 2007
Pubmed ID: 17085703

String Representations

InChiKey (Click to copy)
NPRILBGCCQWVLH-VIFPVBQESA-N
InChi (Click to copy)
InChI=1S/C11H17NO3S/c1-2-3-4-8(13)7-10(14)12-9-5-6-16-11(9)15/h9H,2-7H2,1H3,(H,12,14)/t9-/m0/s1
SMILES (Click to copy)
[C@@H]1(CCSC1=O)NC(=O)CC(=O)CCCC

Other Databases

PubChem CID
171120636

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 1
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 234.46
Topological Polar Surface Area 63.24
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 1.86
Molar Refractivity 64.16

Admin

Created at
8th Jul 2019
Updated at
8th Jul 2019