bmse000172 L-Kynurenine at BMRB

L-Kynurenine
bmse000172 - data
bmst000191 - theory

L-Kynurenine

L-Kynurenine; Kynurenine, L-; 3-Anthraniloyl-L-alanine

Molecular Formula: C10 H12 N2 O3
Natural Isotopic Abundance Mass: 208.2138800000
Mono-Isotopic Molecular Masses: C12N14: 208.084792262; C13N14: 218.11834064; C12N15: 210.078862048; C13N15: 220.1124104263

L-Kynurenine

InCHi String:
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)/t8-/m0/s1

isomeric SMILES:
C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N
canonical SMILES:
C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic
(2S)-2-amino-4-(2-aminophenyl)-4-oxo-butanoic acid

PubChem Substance (SID):   85164995   746480   3622
PubChem Compound (CID):   161166
KEGG: Compound ID   C00328
CAS Registry IDs:   2922-83-0
PDB Chemical Component   KYN
Miscellaneous Databases and IDs:   CHEBI 16946   CCRIS 4425

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.