Molecule

3-Aminodihydro-2(3H)-furanone; (S)-form, N-(3-Oxooctanoyl)

AlkaPlorer ID: AK285030

Synonym: N-(3-Oxooctanoyl)homoserine lactone, 3-Oxo-C8-HSL, AAI

IUPAC Name: 3-oxo-N-(2-oxooxolan-3-yl)octanamide

SMILES: CCCCCC(=O)CC(O)=NC1CCOC1=O

InChI: InChI=1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)

InChIKey: FXCMGCFNLNFLSH-UHFFFAOYSA-N

PubChem CID: 4476497

CAS: 106983-27-1

LOTUS: LTS0052673

NPASS: NPC477642

COCONUT: CNP0341197.1

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Agrobacterium tumefaciens	Agrobacterium	Rhizobiaceae	Hyphomicrobiales	Alphaproteobacteria	Pseudomonadota	None	Bacteria

Molecule Weight: 241.287

TPSA？: 75.96000000000001

MolLogP？: 1.7979

Number of H-Donors: 1

Number of H-Acceptors: 4

RingCount: 1

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Bacillus cereus	Bacillus cereus	Activity	62.5	ug ml-1	10.1021/np800127b
Bacillus subtilis	Bacillus subtilis	Activity	62.5	ug ml-1	10.1021/np800127b
Staphylococcus aureus	Staphylococcus aureus	Activity	500.0	ug ml-1	10.1021/np800127b

AKRT ID	Reaction	Reaction Link ID
AKRT007872	CCCCCC(=O)CC(=O)NC1CCOC1=O>>CCCCCC(=O)CC(=O)NC(CCO)C(=O)O	enzymemap_52178
AKRT007873	CCCCCC(=O)CC(=O)NC1CCOC1=O>>CCCCCC(=O)CC(=O)O	enzymemap_78289
AKRT007874	CCCCCC(=O)CC(=O)NC1CCOC1=O>>CCCCCC(=O)CC(=O)O.N[C@H]1CCOC1=O	None
AKRT007875	CCCCCC(=O)CC(=O)NC1CCOC1=O>>N[C@H]1CCOC1=O	enzymemap_78289