4-Guanidinobutyric acid
PubChem CID: 500
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| Compound Synonyms | 4-Guanidinobutyric acid, 4-guanidinobutanoic acid, 463-00-3, gamma-Guanidinobutyric acid, 4-carbamimidamidobutanoic acid, gamma-guanidinobutyrate, 4-(diaminomethylideneamino)butanoic acid, 4-guanidinobutanoate, Butanoic acid,4-[(aminoiminomethyl)amino]-, 4-(carbamimidamido)butanoic acid, UNII-15ADP48O8Q, NSC-521717, 15ADP48O8Q, CHEBI:15728, EINECS 207-331-1, NSC521717, NSC 521717, .gamma.-Guanidinobutyric acid, Butanoic acid, 4-((aminoiminomethyl)amino)-, CHEBI:86564, DTXSID50196785, N-(4-BUTANOIC ACID)GUANIDINE, HL 6450, 4-guanidinobutyrate, 4-((amino(imino)methyl)amino)butanoic acid, Butanoic acid, 4-[(aminoiminomethyl)amino]-, , A-Guanidinobutyric acid, g-Guanidinobutyrate, 4-guanidinobutanoicacid, 4-[(diaminomethylidene)amino]butanoic acid, 4-guanidino butyric acid, 4-Guanidino-Butyric Acid, bmse000344, NCIStruc1_001740, NCIStruc2_000146, 4-(carbamimidamido)butanoate, 4-GBA, SCHEMBL33717, CHEMBL21157, gamma-GUANIDINEBUTYRIC ACID, .GAMMA.-GUANIDINOBUTYRATE, DTXCID90119276, 4-Guanidinobutyric acid, >=98%, AAA46300, Gamma-Guanidinobutyric acid, 4-GBA, .GAMMA.-GUANIDINEBUTYRIC ACID, CCG-36583, MFCD00037314, NCGC00014910, NCI521717, s6137, AKOS006222287, NCGC00014910-02, NCGC00098011-01, AS-65609, NCI60_004267, HY-113286, CS-0059514, NS00014565, 4-([Amino(imino)methyl]amino)butanoic acid #, C01035, D84250, EN300-1268155, Q27457468, Z2952472749, 207-331-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Aminoacids |
| Deep Smiles | OC=O)CCCN=CN)N |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | 4-guanidinobutanoic acid, also known as gamma-guanidinobutyrate or 4-(carbamimidamido)butanoate, belongs to gamma amino acids and derivatives class of compounds. Those are amino acids having a (-NH2) group attached to the gamma carbon atom. 4-guanidinobutanoic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 4-guanidinobutanoic acid can be found in apple, french plantain, and loquat, which makes 4-guanidinobutanoic acid a potential biomarker for the consumption of these food products. 4-guanidinobutanoic acid can be found primarily in blood, cerebrospinal fluid (CSF), and urine, as well as in human prostate tissue. 4-guanidinobutanoic acid exists in all eukaryotes, ranging from yeast to humans. Moreover, 4-guanidinobutanoic acid is found to be associated with cirrhosis. |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 140.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P50440 |
| Iupac Name | 4-(diaminomethylideneamino)butanoic acid |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -1.5 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H11N3O2 |
| Inchi Key | TUHVEAJXIMEOSA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | 4-Guanidinobutanoate, 4-Guanidinobutyric acid, gamma-Guanidinobutyrate, gamma-Guanidinobutyric acid, 4-Guanidinobutyrate, g-Guanidinobutyrate, g-Guanidinobutyric acid, Γ-guanidinobutyrate, Γ-guanidinobutyric acid, 4-(Carbamimidamido)butanoate, 4-(Carbamimidamido)butanoic acid, gamma-Guanidinobutyrate, monosodium salt, 4-[(Aminoiminomethyl)amino]butanoate, 4-[(Aminoiminomethyl)amino]butanoic acid, N-(4-Butanoate)guanidine, N-(4-Butanoic acid)guanidine, gamma-Guanidinebutyrate, gamma-Guanidinebutyric acid, Γ-guanidinebutyrate, Γ-guanidinebutyric acid, 4-Guanidinobutanoic acid, γ-guanidinobutyric acid |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CN=C(N)N |
| Compound Name | 4-Guanidinobutyric acid |
| Kingdom | Organic compounds |
| Exact Mass | 145.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 145.085 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 145.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) |
| Smiles | C(CC(=O)O)CN=C(N)N |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Gamma amino acids and derivatives |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Diospyros Melanoxylon (Plant) Rel Props:Reference:ISBN:9788172361150 - 2. Outgoing r'ship
FOUND_INto/from Eriobotrya Japonica (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all