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Autoinducer I

AlkaPlorer ID: AK047331

Synonym: None

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

Structure

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

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InChI: 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

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InChIKey: YRYOXRMDHALAFL-QMMMGPOBSA-N

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Properties Information

Molecule Weight: 213.23299999999995

TPSA？: 75.96000000000001

MolLogP？: 1.0177

Number of H-Donors: 1

Number of H-Acceptors: 4

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Agrobacterium tumefaciens Agrobacterium tumefaciens Activity nan None 10.1021/np000512r
Agrobacterium tumefaciens Transcriptional activator protein traR EC50 nan None 10.1016/j.bmcl.2008.07.089
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) Transcriptional activator protein lasR IC50 40000.0 nM 10.1016/j.bmc.2019.115282
Vibrio fischeri (strain ATCC 700601 / ES114) Transcriptional activator protein luxR EC50 3000.0 nM 10.1016/j.ejmech.2021.113864
Vibrio fischeri (strain ATCC 700601 / ES114) Transcriptional activator protein luxR EC50 nan None 10.1016/j.bmcl.2008.07.089
None Unchecked EC50 10000.0 nM 10.1016/j.bmcl.2008.07.089
None Unchecked EC50 100000.0 nM 10.1016/j.bmc.2019.115282
None Unchecked IC50 10400.0 nM 10.1016/j.bmc.2019.115282

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT000061 *C(=O)CC(=O)CCC.C[S@@+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O>>CCCC(=O)CC(=O)N[C@H]1CCOC1=O RXN-10022
AKRT007368 CCCC(=O)CC(=O)N[C@@H](CCO)C(=O)O>>CCCC(=O)CC(=O)N[C@H]1CCOC1=O None
AKRT007369 CCCC(=O)CC(=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-10022
AKRT007370 CCCC(=O)CC(=O)N[C@H]1CCOC1=O>>*C(=O)CC(=O)CCC RXN-10022
AKRT007371 CCCC(=O)CC(=O)N[C@H]1CCOC1=O>>CCCC(=O)CC(=O)N[C@@H](CCO)C(=O)O RXN-10051
AKRT007372 CCCC(=O)CC(=O)N[C@H]1CCOC1=O>>CCCC(=O)CC(=O)O RXN-10044
AKRT007373 CCCC(=O)CC(=O)N[C@H]1CCOC1=O>>CCCC(=O)CC(=O)O.N[C@H]1CCOC1=O None
AKRT007374 CCCC(=O)CC(=O)N[C@H]1CCOC1=O>>N[C@H]1CCOC1=O RXN-10044