3-hydroxy-L-kynurenine (CHEBI:17380)

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CHEBI:17380 - 3-hydroxy-L-kynurenine

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ChEBI Name	3-hydroxy-L-kynurenine

ChEBI ID	CHEBI:17380

ChEBI ASCII Name	3-hydroxy-L-kynurenine

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:11823, CHEBI:1530, CHEBI:20055

Supplier Information	ZINC000003869266

Download	Molfile XML SDF

more structures >>

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The Resolver thinks Mol

3DJ - Ideal conformer

RDKit 3D

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Time for openFile(3DJ - Ideal conformer

RDKit 3D

28 28 0 0 0 0 0 0 0 0999 V2000

-0.1670 -0.4260 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0

-4.5760 0.4990 -0.7830 O 0 0 0 0 0 0 0 0 0 0 0 0

-3.8950 0.3220 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0

-4.2530 0.8700 1.3710 O 0 0 0 0 0 0 0 0 0 0 0 0

-2.6440 -0.5130 0.1090 C 0 0 1 0 0 0 0 0 0 0 0 0

-2.7120 -1.3690 -1.0830 N 0 0 0 0 0 0 0 0 0 0 0 0

-1.4240 0.4040 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.2400 -1.6340 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0

1.1440 0.2250 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0

1.2340 1.6060 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0

2.4660 2.2120 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0

3.6260 1.4650 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0

3.5590 0.1020 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0

4.7020 -0.6210 0.1710 O 0 0 0 0 0 0 0 0 0 0 0 0

2.3190 -0.5300 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0

2.2470 -1.8990 0.3420 N 0 0 0 0 0 0 0 0 0 0 0 0

-5.0640 1.3970 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.5590 -1.1370 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.7920 -0.8140 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.9150 -1.9850 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.4230 1.0990 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.4650 0.9640 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0

0.3350 2.1940 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0

2.5310 3.2760 -0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0

4.5890 1.9520 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0

5.0160 -0.6880 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0

1.3880 -2.3490 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0

3.0540 -2.4040 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0

6 5 1 0

5 3 1 0

5 7 1 0

2 3 2 0

8 1 2 0

16 15 1 0

3 4 1 0

1 7 1 0

1 9 1 0

15 9 2 0

15 13 1 0

14 13 1 0

9 10 1 0

13 12 2 0

10 11 2 0

12 11 1 0

4 17 1 0

5 18 1 1

6 19 1 0

6 20 1 0

7 21 1 0

7 22 1 0

10 23 1 0

11 24 1 0

12 25 1 0

14 26 1 0

16 27 1 0

16 28 1 0

M END): 17 ms

reading 28 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

28 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

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Formulae

C10H12N2O4
C10H12N2O4

Net Charge

Average Mass

224.216

Monoisotopic Mass

224.07971

InChI

InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1

InChIKey

VCKPUUFAIGNJHC-LURJTMIESA-N

SMILES

C1(C(C[C@@H](C(=O)O)N)=O)=CC=CC(=C1N)O

Metabolite of Species	Details
Mus musculus (NCBI:txid10090)	Source: BioModels - MODEL1507180067 See: PubMed
Saccharomyces cerevisiae (NCBI:txid4932)	See: PubMed
Saccharomyces cerevisiae (NCBI:txid4932)	Source: yeast.sf.net See: PubMed
Homo sapiens (NCBI:txid9606)	See: DOI

Roles Classification
Chemical Role(s):	Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound ) Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

Biological Role(s):	mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus). Saccharomyces cerevisiae metabolite Any fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae ). human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). (via 3-hydroxykynurenine )

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	3-hydroxy-L-kynurenine (CHEBI:17380) has role Saccharomyces cerevisiae metabolite (CHEBI:75772) 3-hydroxy-L-kynurenine (CHEBI:17380) has role mouse metabolite (CHEBI:75771) 3-hydroxy-L-kynurenine (CHEBI:17380) is a 3-hydroxykynurenine (CHEBI:1547) 3-hydroxy-L-kynurenine (CHEBI:17380) is tautomer of 3-hydroxy-L-kynurenine zwitterion (CHEBI:58125)

Incoming	3-hydroxy-L-kynurenine zwitterion (CHEBI:58125) is tautomer of 3-hydroxy-L-kynurenine (CHEBI:17380)

IUPAC Name

3-(2-amino-3-hydroxybenzoyl)-L-alanine

Synonyms	Sources
(2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid	IUPAC
3-(3-hydroxyanthraniloyl)-L-alanine	ChemIDplus
3-Hydroxy-L-kynurenine	KEGG COMPOUND
L-3-hydroxykynurenine	ChemIDplus

Manual Xrefs	Databases
3-HYDROXY-L-KYNURENINE	MetaCyc
3DJ	PDBeChem
C00007443	KNApSAcK
C03227	KEGG COMPOUND
YMDB00105	YMDB
View more database links

Registry Number	Type	Source
606-14-4	CAS Registry Number	ChemIDplus

Last Modified

21 November 2019

CHEBI:17380 - 3-hydroxy-L-kynurenine

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