alpha-keto-delta-Guanidinovaleric acid
PubChem CID: 558
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| Compound Synonyms | 2-oxoarginine, 3715-10-4, 5-carbamimidamido-2-oxopentanoic acid, alpha-Keto-delta-guanidinovaleric acid, 2-Oxo-5-guanidinovaleric acid, 5-guanidino-2-oxopentanoic acid, 5-(DIAMINOMETHYLIDENEAMINO)-2-OXO-PENTANOIC ACID, 5-(diaminomethylideneamino)-2-oxopentanoic acid, DTXSID00190632, 5-[(diaminomethylidene)amino]-2-oxopentanoic acid, 5-((Aminoiminomethyl)amino)-2-oxopentanoic acid, 2-Oxo-5-guanidinopentanoate, 2-Oxo-5-guanidino-pentanoate, NWG, C03771, d-Guanido-a-ketovaleric acid, d-Guanidino-a-oxovaleric acid, 5-Guanidino-2-oxo-pentanoate, SCHEMBL261608, a-keto-d-Guanidinovaleric acid, 5-guanidino-2-oxopentanoicacid, 5-Guanidino-2-oxovaleric acid, delta-Guanido-a-ketovaleric Acid, CHEBI:28116, DTXCID40113123, delta-Guanidino-alpha-oxovaleric acid, alpha-keto-delta-guanidinopentanoic acid, NS00120193, Q27103511, Z1262513238, 847-966-7 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 12.0 |
| Pathway Kegg Map Id | map00472 |
| Description | 2-Oxoarginine is a guanidino compound metabolite of arginine catabolism. 2-Oxoarginine levels are increased in patients with argininemia (OMIM:207800). Argininemia, characterized by arginase deficiency (EC 3.5.3.1, catalyzes the last step of the urea cycle) is an autosomal recessive inborn error of metabolism caused by a defect in the final step in the urea cycle, the hydrolysis of arginine to urea and ornithine. Accumulation of arginine metabolites (such as guanidino compounds) especially 2-oxoarginine, may produce the central nervous system damage in argininemia. (PMID: 3433275, 1588833, 1690873, 819629) [HMDB] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 208.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(diaminomethylideneamino)-2-oxopentanoic acid |
| Prediction Hob | 1.0 |
| Class | Keto acids and derivatives |
| Xlogp | -1.6 |
| Superclass | Organic acids and derivatives |
| Subclass | Short-chain keto acids and derivatives |
| Molecular Formula | C6H11N3O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ARBHXJXXVVHMET-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.312 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | -1.423 |
| Synonyms | 2-oxo-5-Guanidino-pentanoate, 2-oxo-5-Guanidino-pentanoic acid, 2-oxo-5-Guanidinopentanoate, 2-oxo-5-Guanidinopentanoic acid, 2-oxo-5-Guanidinovalerate, 2-Oxo-5-guanidinovaleric acid, 5-((Aminoiminomethyl)amino)-2-oxopentanoate, 5-((Aminoiminomethyl)amino)-2-oxopentanoic acid, 5-(diaminomethylideneamino)-2-oxopentanoate, 5-(diaminomethylideneamino)-2-oxopentanoic acid, 5-Guanidino-2-oxo-pentanoate, 5-Guanidino-2-oxo-pentanoic acid, 5-Guanidino-2-oxopentanoate, 5-Guanidino-2-oxopentanoic acid, 5-Guanidino-2-oxovaleric acid, a-keto-d-Guanidinovaleric acid, a-keto-delta-Guanidinopentanoate, a-keto-delta-Guanidinopentanoic acid, a-keto-delta-Guanidinovalerate, a-keto-delta-Guanidinovaleric acid, a-keto-δ-guanidinopentanoate, a-keto-δ-guanidinopentanoic acid, a-keto-δ-guanidinovalerate, a-keto-δ-guanidinovaleric acid, alpha-keto-delta-Guanidinopentanoate, alpha-keto-delta-Guanidinopentanoic acid, alpha-keto-delta-Guanidinovalerate, alpha-keto-delta-Guanidinovaleric acid, d-Guanidino-a-oxovaleric acid, d-Guanido-a-ketovaleric acid, delta-Guanidino-alpha-oxovaleric acid, delta-Guanido-alpha-ketovaleric acid, α-keto-δ-guanidinopentanoate, α-keto-δ-guanidinopentanoic acid, α-keto-δ-guanidinovalerate, α-keto-δ-guanidinovaleric acid |
| Substituent Name | Short-chain keto acid, Gamma-aminoketone, Alpha-keto acid, Alpha-hydroxy ketone, Ketone, Guanidine, Carboximidamide, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Imine, Carbonyl group, Aliphatic acyclic compound |
| Compound Name | alpha-keto-delta-Guanidinovaleric acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 173.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 173.08 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 173.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.2446336 |
| 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) |
| Smiles | C(CC(=O)C(=O)O)CN=C(N)N |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achlys Triphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Albizia Procera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Artemisia Porrecta (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Bulbophyllum Protractum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Bursera Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Calystegia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Cypripedium Calceolus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Diospyros Glaucifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Hortonia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Lactuca Laciniata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Lampranthus Sociorum (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Nauclea Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Perymenium Mendezii (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Picea Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Sigesbeckia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Tarchonanthus Camphoratus (Plant) Rel Props:Source_db:cmaup_ingredients