Summary

IMPPAT Phytochemical identifier: IMPHY007085

Phytochemical name: Kynurenine

Synonymous chemical names:
(r)-kynurenine

External chemical identifiers:
CID:846, ChEMBL:CHEMBL1377927, ChEBI:28683, FDASRS:298M20B2AU, SureChEMBL:SCHEMBL20874, MolPort-003-665-663

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Chemical structure information

SMILES:
OC(=O)C(CC(=O)c1ccccc1N)N

InChI:
InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)

InChIKey:
YGPSJZOEDVAXAB-UHFFFAOYSA-N

DeepSMILES:
OC=O)CCC=O)cccccc6N)))))))))N

Functional groups:
CC(=O)O, CN, cC(C)=O, cN

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Amino acids and Peptides

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: 0.668

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Chemical structure download