Molecule

N-3-oxohexanoyl-L-homoserine lactone

AlkaPlorer ID: AK052006

Synonym: None

IUPAC Name: N-[(3S)-2-oxooxolan-3-yl]octanamide

SMILES: CCCCCCCC(O)=N[C@H]1CCOC1=O

InChI: InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1

InChIKey: JKEJEOJPJVRHMQ-JTQLQIEISA-N

PubChem CID: 6914579

CAS: 147852-84-4

LOTUS: LTS0057244

SuperNatural Ⅲ: SN0167662-01

{

NPAtlas: NPA011271

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Photobacterium	Vibrionaceae	Vibrionales	Gammaproteobacteria	Pseudomonadota	None	Bacteria

Molecule Weight: 227.304

TPSA？: 58.89000000000001

MolLogP？: 2.618900000000001

Number of H-Donors: 1

Number of H-Acceptors: 3

RingCount: 1

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Agrobacterium tumefaciens	Transcriptional activator protein traR	IC50	770.0	nM	10.1021/jm901742e
Aliivibrio fischeri	Transcriptional activator protein luxR	IC50	770.0	nM	10.1021/jm901742e
Pseudomonas aeruginosa	PhzR	Activity	59.0	%	10.1016/j.bmcl.2007.11.095
Pseudomonas aeruginosa	PhzR	EC50	nan	None	10.1016/j.bmcl.2007.11.095
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Transcriptional activator protein lasR	IC50	340.0	nM	10.1021/acs.jmedchem.8b00540
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Transcriptional activator protein lasR	IC50	1750.0	nM	10.1021/jm901742e
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Transcriptional activator protein lasR	Inhibition	50.0	%	10.1016/j.bmcl.2007.11.095

AKRT ID	Reaction	Reaction Link ID
AKRT000073	*C(=O)CCCCCCC.C[S@@+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O>>CCCCCCCC(=O)N[C@H]1CCOC1=O	RXN-10025
AKRT008091	CCCCCCCC(=O)N[C@H]1CCOC1=O.CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O>>C[S@@+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	RXN-10025
AKRT008092	CCCCCCCC(=O)N[C@H]1CCOC1=O>>*C(=O)CCCCCCC	RXN-10025
AKRT008093	CCCCCCCC(=O)N[C@H]1CCOC1=O>>CCCCCCCC(=O)N[C@@H](CCO)C(=O)O	RXN-10052
AKRT008094	CCCCCCCC(=O)N[C@H]1CCOC1=O>>CCCCCCCC(=O)O	RXN-10045
AKRT008095	CCCCCCCC(=O)N[C@H]1CCOC1=O>>CCCCCCCC(=O)O.N[C@H]1CCOC1=O	None
AKRT008096	CCCCCCCC(=O)N[C@H]1CCOC1=O>>N[C@H]1CCOC1=O	RXN-10045