Molecule

3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid

AlkaPlorer ID: AK325654

Synonym: None

IUPAC Name: 6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylic acid

SMILES: NC(CC1=CC2=C(NC(C(=O)O)CC2C(=O)O)C(=O)C1=O)C(=O)O

InChI: InChI=1S/C14H14N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,16H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24)

InChIKey: UMYDVEVERVKIFT-UHFFFAOYSA-N

PubChem CID: 11954214

LOTUS: LTS0266833

COCONUT: CNP0343228.1

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NPAtlas: NPA003756

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Klebsiella pneumoniae	Klebsiella	Enterobacteriaceae	Enterobacterales	Gammaproteobacteria	Pseudomonadota	None	Bacteria

Molecule Weight: 338.27200000000005

TPSA？: 184.09

MolLogP？: -1.731999999999999

Number of H-Donors: 5

Number of H-Acceptors: 7

RingCount: 2

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

AKRT ID	Reaction	Reaction Link ID
AKRT017363	NC(CC1=CC2=C(NC(C(=O)O)CC2C(=O)O)C(=O)C1=O)C(=O)O>>O=C(O)C1=NC2=C(c3[nH]c(C(=O)O)cc3C(=O)C2=O)C(C(=O)O)C1	MNXR173965
AKRT017364	NC(CC1=CC2=C(NC(C(=O)O)CC2C(=O)O)C(=O)C1=O)C(=O)O>>O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2	RXN-11181
AKRT017365	NC(CC1=CC2=C(NC(C(=O)O)CC2C(=O)O)C(=O)C1O)C(=O)O>>NC(CC1=CC2=C(NC(C(=O)O)CC2C(=O)O)C(=O)C1=O)C(=O)O	RXN-15446