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Human Metabolome Database Version 3.5

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Showing metabocard for Beta-Guanidinopropionic acid (HMDB13222)

Record Information
Version 3.5
Creation Date 2009-11-30 08:51:14 -0700
Update Date 2013-02-08 17:29:57 -0700
HMDB ID HMDB13222
Secondary Accession Numbers None
Metabolite Identification
Common Name Beta-Guanidinopropionic acid
Description Beta-Guanidinopropionic acid is analog of creatine and is reported to decrease phosphocreatine and ATP content in animal tissues in vivo.
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. 3-Guanidinopropanoate
  2. 3-Guanidinopropanoic acid
  3. 3-Guanidinopropionic acid
  4. beta-Guanadinopropionate
  5. beta-Guanidinopropionic acid.
  6. Guanidinopropionic acid
Chemical Formula C4H9N3O2
Average Molecular Weight 131.1332
Monoisotopic Molecular Weight 131.069476547
IUPAC Name 3-carbamimidamidopropanoic acid
Traditional IUPAC Name 3-guanidinopropanoic acid
CAS Registry Number Not Available
SMILES NC(=N)NCCC(O)=O
InChI Identifier InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)
InChI Key KMXXSJLYVJEBHI-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Amino Acids, Peptides, and Analogues
Class Amino Acids and Derivatives
Sub Class Beta Amino Acids and Derivatives
Other Descriptors
  • Aliphatic Acyclic Compounds
  • zwitterion(ChEBI)
Substituents
  • 1,3 Aminoalcohol
  • Carboxylic Acid
  • Guanidine
Direct Parent Beta Amino Acids and Derivatives
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point Not Available Not Available
Water Solubility Not Available Not Available
LogP Not Available Not Available
Predicted Properties
Property Value Source
Water Solubility 3.39 g/L ALOGPS
LogP -1.70 ALOGPS
LogP -2.9 ChemAxon
LogS -1.59 ALOGPS
pKa (strongest acidic) 4.28 ChemAxon
pKa (strongest basic) 12.62 ChemAxon
Hydrogen Acceptor Count 5 ChemAxon
Hydrogen Donor Count 4 ChemAxon
Polar Surface Area 99.2 A2 ChemAxon
Rotatable Bond Count 3 ChemAxon
Refractivity 41.42 ChemAxon
Polarizability 12.49 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge 0 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations Not Available
Biofluid Locations Not Available
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB029341
KNApSAcK ID Not Available
Chemspider ID 61020 Link_out
KEGG Compound ID C03065 Link_out
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB13222 Link_out
Metagene Link HMDB13222 Link_out
METLIN ID Not Available
PubChem Compound 67701 Link_out
PDB ID Not Available
ChEBI ID 15968 Link_out
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available