N(2)-acetyl-L-ornithine (CHEBI:16543)

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CHEBI:16543 - N²-acetyl-L-ornithine

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ChEBI Name	N²-acetyl-L-ornithine

ChEBI ID	CHEBI:16543

ChEBI ASCII Name	N(2)-acetyl-L-ornithine

Definition	An N²-acyl-L-ornithine where the acyl group is specified to be acetyl.

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

Secondary ChEBI IDs	CHEBI:40771, CHEBI:7368, CHEBI:12634, CHEBI:21814

Supplier Information	ChemicalBook:CB8691943, eMolecules:476211, ZINC000001747072

Download	Molfile XML SDF

more structures >>

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The Resolver thinks Mol

AOR - Ideal conformer

RDKit 3D

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Time for openFile( AOR - Ideal conformer

RDKit 3D

26 25 0 0 0 0 0 0 0 0999 V2000

0.2890 -0.4730 0.2450 C 0 0 2 0 0 0 0 0 0 0 0 0

1.2530 -1.5820 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0

2.1930 -1.3670 -0.8170 O 0 0 0 0 0 0 0 0 0 0 0 0

1.0680 -2.8090 0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0

-1.1150 -0.8610 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.1150 0.2080 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0

-3.5190 -0.1800 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0

-4.4790 0.8460 0.1870 N 0 0 0 0 0 0 0 0 0 0 0 0

0.7070 0.7570 -0.4320 N 0 0 0 0 0 0 0 0 0 0 0 0

1.6270 1.5600 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0

2.1090 1.2650 1.2100 O 0 0 0 0 0 0 0 0 0 0 0 0

2.0570 2.8260 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0

0.2810 -0.3100 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0

1.6870 -3.5210 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.1280 -0.9370 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.3910 -1.8210 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.1020 0.2840 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.8390 1.1680 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.5320 -0.2560 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.7950 -1.1410 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0

-4.2480 1.6880 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0

-5.3860 0.5500 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0

0.3220 0.9930 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0

2.9090 2.6140 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0

1.2320 3.2080 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0

2.3410 3.5710 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0

1 2 1 0

1 5 1 0

1 9 1 0

1 13 1 1

2 3 2 0

2 4 1 0

4 14 1 0

5 6 1 0

5 15 1 0

5 16 1 0

6 7 1 0

6 17 1 0

6 18 1 0

7 8 1 0

7 19 1 0

7 20 1 0

8 21 1 0

8 22 1 0

9 10 1 0

9 23 1 0

10 11 2 0

10 12 1 0

12 24 1 0

12 25 1 0

12 26 1 0

M END): 16 ms

reading 26 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

26 atoms created

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

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Molfile expand

Formulae

C7H14N2O3
C7H14N2O3

Net Charge

Average Mass

174.200

Monoisotopic Mass

174.10044

InChI

InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1

InChIKey

JRLGPAXAGHMNOL-LURJTMIESA-N

SMILES

C(CCN)[C@@H](C(O)=O)NC(=O)C

Metabolite of Species	Details
Mus musculus (NCBI:txid10090)	Source: BioModels - MODEL1507180067 See: PubMed
Mus musculus (NCBI:txid10090)	See: MetaboLights Study
Mus musculus (NCBI:txid10090)	See: MetaboLights Study
Mus musculus (NCBI:txid10090)	See: DOI
Mus musculus (NCBI:txid10090)	See: MetaboLights Study
Saccharomyces cerevisiae (NCBI:txid4932)	Source: yeast.sf.net See: PubMed
Escherichia coli (NCBI:txid562)	See: PubMed
Escherichia coli (NCBI:txid562)	See: PubMed
Homo sapiens (NCBI:txid9606)	See: DOI

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

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

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	N²-acetyl-L-ornithine (CHEBI:16543) has role Escherichia coli metabolite (CHEBI:76971) N²-acetyl-L-ornithine (CHEBI:16543) has role Saccharomyces cerevisiae metabolite (CHEBI:75772) N²-acetyl-L-ornithine (CHEBI:16543) has role human metabolite (CHEBI:77746) N²-acetyl-L-ornithine (CHEBI:16543) has role mouse metabolite (CHEBI:75771) N²-acetyl-L-ornithine (CHEBI:16543) is a acetyl-L-ornithine (CHEBI:86496) N²-acetyl-L-ornithine (CHEBI:16543) is a N2-acyl-L-ornithine (CHEBI:21815) N²-acetyl-L-ornithine (CHEBI:16543) is tautomer of N²-acetyl-L-ornithine zwitterion (CHEBI:57805)

Incoming	N²-acetyl-L-ornithine zwitterion (CHEBI:57805) is tautomer of N²-acetyl-L-ornithine (CHEBI:16543)

IUPAC Names

(2S)-2-acetamido-5-aminopentanoic acid

N²-acetyl-L-ornithine

Synonyms	Sources
N-Acetylornithine	KEGG COMPOUND
N2-Acetyl-L-ornithine	KEGG COMPOUND
N2-Acetyl-L-ornithine	KEGG COMPOUND

Manual Xrefs	Databases
AOR	PDBeChem
C00437	KEGG COMPOUND
ECMDB03357	ECMDB
HMDB0003357	HMDB
View more database links

Registry Numbers	Types	Sources
1725555	Reaxys Registry Number	Reaxys
6205-08-9	CAS Registry Number	KEGG COMPOUND

Citations

Last Modified

21 November 2019

CHEBI:16543 - N2-acetyl-L-ornithine

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CHEBI:16543 - N²-acetyl-L-ornithine