5-guanidino-2-oxopentanoic acid (CHEBI:28116)

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CHEBI:28116 - 5-guanidino-2-oxopentanoic acid

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ChEBI Name	5-guanidino-2-oxopentanoic acid

ChEBI ID	CHEBI:28116

Definition	A 2-oxo monocarboxylic acid that is 2-oxopentanoic acid in which one of the methyl hydrogens is substituted by a carbamimidamido group.

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

Secondary ChEBI IDs	CHEBI:2060, CHEBI:1249, CHEBI:19740

Supplier Information	ChemicalBook:CB5702648, eMolecules:532410, ZINC000000895103

Download	Molfile XML SDF

more structures >>

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The Resolver thinks Mol

JX7 - Ideal conformer

RDKit 3D

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Time for openFile(JX7 - Ideal conformer

RDKit 3D

23 22 0 0 0 0 0 0 0 0999 V2000

2.1660 -1.5640 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0

-3.9680 -0.0190 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0

0.9600 0.4600 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.2510 -0.4750 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.5370 0.3540 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0

2.2260 -0.3570 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

3.5520 0.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.6960 -0.5410 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0

-4.9990 -0.8160 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0

3.6120 1.5340 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0

4.6830 -0.4070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0

-4.1520 1.3430 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0

0.9330 1.0890 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0

0.9330 1.0890 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.2240 -1.1040 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.2250 -1.1040 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.5630 0.9830 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.5630 0.9830 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.5660 -1.5030 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0

-5.8970 -0.4480 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0

5.5190 0.0790 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0

-5.0490 1.7110 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.3840 1.9360 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0

10 7 2 0

1 6 2 0

7 6 1 0

7 11 1 0

6 3 1 0

3 4 1 0

5 4 1 0

5 8 1 0

8 2 1 0

2 9 2 0

2 12 1 0

3 13 1 0

3 14 1 0

4 15 1 0

4 16 1 0

5 17 1 0

5 18 1 0

8 19 1 0

9 20 1 0

11 21 1 0

12 22 1 0

12 23 1 0

M END): 23 ms

reading 23 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

23 atoms created

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

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Formulae

C6H11N3O3
C6H11N3O3

Net Charge

Average Mass

173.172

Monoisotopic Mass

173.08004

InChI

InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)

InChIKey

ARBHXJXXVVHMET-UHFFFAOYSA-N

SMILES

OC(=O)C(CCCNC(=N)N)=O

Metabolite of Species	Details
Mus musculus (NCBI:txid10090)	Source: BioModels - MODEL1507180067 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):	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).

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	5-guanidino-2-oxopentanoic acid (CHEBI:28116) has functional parent valeric acid (CHEBI:17418) 5-guanidino-2-oxopentanoic acid (CHEBI:28116) has role human metabolite (CHEBI:77746) 5-guanidino-2-oxopentanoic acid (CHEBI:28116) has role mouse metabolite (CHEBI:75771) 5-guanidino-2-oxopentanoic acid (CHEBI:28116) is a 2-oxo monocarboxylic acid (CHEBI:35910) 5-guanidino-2-oxopentanoic acid (CHEBI:28116) is conjugate acid of 5-guanidino-2-oxopentanoate (CHEBI:18253) 5-guanidino-2-oxopentanoic acid (CHEBI:28116) is tautomer of 5-guanidino-2-oxopentanoic acid zwitterion (CHEBI:58489)

Incoming	5-guanidino-2-oxopentanoate (CHEBI:18253) is conjugate base of 5-guanidino-2-oxopentanoic acid (CHEBI:28116) 5-guanidino-2-oxopentanoic acid zwitterion (CHEBI:58489) is tautomer of 5-guanidino-2-oxopentanoic acid (CHEBI:28116)

IUPAC Name

5-carbamimidamido-2-oxopentanoic acid

Synonyms	Sources
2-Oxo-5-guanidino-pentanoate	KEGG COMPOUND
2-Oxo-5-guanidinopentanoate	KEGG COMPOUND
2-oxo-5-guanidinovaleric acid	ChemIDplus
2-Oxoarginine	KEGG COMPOUND
5-((aminoiminomethyl)amino)-2-oxopentanoic acid	ChemIDplus
5-Guanidino-2-oxo-pentanoate	KEGG COMPOUND
5-Guanidino-2-oxopentanoate	KEGG COMPOUND
α-keto-δ-guanidinopentanoic acid	ChEBI
α-keto-δ-guanidinovaleric acid	ChemIDplus

Manual Xrefs	Databases
C03771	KEGG COMPOUND
JX7	PDBeChem
View more database links

Registry Numbers	Types	Sources
1778170	Beilstein Registry Number	Beilstein
1778170	Reaxys Registry Number	Reaxys
3715-10-4	CAS Registry Number	ChemIDplus

Last Modified

21 November 2019

CHEBI:28116 - 5-guanidino-2-oxopentanoic acid

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