N(alpha)-acetyl-L-arginine (CHEBI:40521)

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CHEBI:40521 - N^α-acetyl-L-arginine

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ChEBI Name	N^α-acetyl-L-arginine

ChEBI ID	CHEBI:40521

ChEBI ASCII Name	N(alpha)-acetyl-L-arginine

Definition	An N-acetyl-L-amino acid that is L-arginine in which one of the hydrogens attached to the nitrogen is replaced by an acetyl group.

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

Supplier Information	ChemicalBook:CB91178266, ChemicalBook:CB1139255, eMolecules:1012302, ZINC000003079337

Download	Molfile XML SDF

more structures >>

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31 30 0 0 0 0 999 V2000

0.7240 0.4610 -1.8450 N 0 0 0 0 0 0 0 0 0 0 0 0

-0.4800 -0.3340 -1.6000 C 0 0 1 0 0 0 0 0 0 0 0 0

-1.0550 0.0200 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.0160 -0.2800 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.5920 0.0740 2.2260 C 0 0 0 0 0 0 0 0 0 0 0 0

0.4020 -0.2140 3.2620 N 0 0 0 0 0 0 0 0 0 0 0 0

0.1080 0.0260 4.5830 C 0 0 0 0 0 0 0 0 0 0 0 0

1.0420 -0.2440 5.5560 N 0 0 0 0 0 0 0 0 0 0 0 0

-1.0550 0.5100 4.9140 N 0 0 0 0 0 0 0 0 0 0 0 0

-1.5030 -0.0380 -2.6660 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.2920 -0.8900 -3.0000 O 0 0 0 0 0 0 0 0 0 0 0 0

-1.5390 1.1720 -3.2430 O 0 0 0 0 0 0 0 0 0 0 0 0

1.7140 -0.0320 -2.6150 C 0 0 0 0 0 0 0 0 0 0 0 0

2.9530 0.7860 -2.8670 C 0 0 0 0 0 0 0 0 0 0 0 0

1.6060 -1.1360 -3.1050 O 0 0 0 0 0 0 0 0 0 0 0 0

3.6350 0.2260 -3.5070 H 0 0 0 0 0 0 0 0 0 0 0 0

2.6780 1.7190 -3.3590 H 0 0 0 0 0 0 0 0 0 0 0 0

3.4430 1.0060 -1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0

0.8100 1.3440 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.2260 -1.3940 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.3090 1.0800 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.9520 -0.5720 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0

0.2360 -1.3400 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0

0.8790 0.3110 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.8460 1.1330 2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.4880 -0.5180 2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0

0.8340 -0.0740 6.4880 H 0 0 0 0 0 0 0 0 0 0 0 0

1.9080 -0.6040 5.3090 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.2620 0.6800 5.8460 H 0 0 0 0 0 0 0 0 0 0 0 0

1.2680 -0.5740 3.0160 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.1960 1.3630 -3.9270 H 0 0 0 0 0 0 0 0 0 0 0 0

1 2 1 0 0 0 0

1 13 1 0 0 0 0

1 19 1 0 0 0 0

2 3 1 0 0 0 0

2 10 1 0 0 0 0

2 20 1 0 0 0 0

3 4 1 0 0 0 0

3 21 1 0 0 0 0

3 22 1 0 0 0 0

4 5 1 0 0 0 0

4 23 1 0 0 0 0

4 24 1 0 0 0 0

5 6 1 0 0 0 0

5 25 1 0 0 0 0

5 26 1 0 0 0 0

6 7 1 0 0 0 0

6 30 1 0 0 0 0

7 8 1 0 0 0 0

7 9 2 0 0 0 0

8 27 1 0 0 0 0

8 28 1 0 0 0 0

9 29 1 0 0 0 0

10 11 2 0 0 0 0

10 12 1 0 0 0 0

12 31 1 0 0 0 0

13 14 1 0 0 0 0

13 15 2 0 0 0 0

14 16 1 0 0 0 0

14 17 1 0 0 0 0

14 18 1 0 0 0 0

M END): 16 ms

reading 31 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

31 atoms created

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Formula

C8H16N4O3

Net Charge

Average Mass

216.23760

Monoisotopic Mass

216.12224

InChI

InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1

InChIKey

SNEIUMQYRCDYCH-LURJTMIESA-N

SMILES

CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O

Metabolite of Species	Details
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

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):	human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	N^α-acetyl-L-arginine (CHEBI:40521) has role human metabolite (CHEBI:77746) N^α-acetyl-L-arginine (CHEBI:40521) is a N-acetyl-L-amino acid (CHEBI:21545) N^α-acetyl-L-arginine (CHEBI:40521) is conjugate acid of N^α-acetyl-L-argininate (CHEBI:61889)

Incoming	N^α-acetyl-L-argininate (CHEBI:61889) is conjugate base of N^α-acetyl-L-arginine (CHEBI:40521) N^α-acetyl-L-argininyl group (CHEBI:61890) is substituent group from N^α-acetyl-L-arginine (CHEBI:40521)

Synonyms	Sources
N-Ac-L-Arg-OH	ChEBI
N-Acetyl-L-arginine	ChemIDplus
N²-acetyl-L-arginine	ChEBI

Manual Xref	Database
AAG	PDBeChem
View more database links

Registry Numbers	Types	Sources
155-84-0	CAS Registry Number	ChemIDplus
1728469	Reaxys Registry Number	Reaxys

Citations	Types	Sources
11599938	PubMed citation	Europe PMC
11672731	PubMed citation	Europe PMC
18256486	PubMed citation	Europe PMC
2897459	PubMed citation	Europe PMC

Last Modified

11 February 2016

CHEBI:40521 - Nα-acetyl-L-arginine

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CHEBI:40521 - N^α-acetyl-L-arginine