Record Information
Version1.0
Creation date2011-09-21 01:54:16 UTC
Update date2015-07-21 06:59:41 UTC
Primary IDFDB029341
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namebeta-Guanidinopropionic acid
DescriptionA human metabolite taken as a putative food compound of mammalian origin [HMDB]
CAS Number353-09-3
Structure
Thumb
Synonyms
SynonymSource
3-Guanidinopropanoatehmdb
3-Guanidinopropanoic acidhmdb
3-Guanidinopropionic acidhmdb
b-GPAGenerator
b-GuanidinopropionateGenerator
b-Guanidinopropionic acidGenerator
beta-GPAChEBI
beta-Guanadinopropionatehmdb
beta-GuanidinopropionateGenerator
beta-Guanidinopropionic acidhmdb
beta-Guanidinopropionic acid.HMDB
Guanidinopropionic acidhmdb
N-[amino(Imino)methyl]-b-alanineGenerator
N-[amino(Imino)methyl]-beta-alanineChEBI
N-[amino(Imino)methyl]-β-alanineGenerator
β-gpaGenerator
β-guanidinopropionateGenerator
β-guanidinopropionic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility3.39 g/LALOGPS
logP-1.7ALOGPS
logP-2.9ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)4.28ChemAxon
pKa (Strongest Basic)12.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.2 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity41.42 m³·mol⁻¹ChemAxon
Polarizability12.49 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC4H9N3O2
IUPAC name3-carbamimidamidopropanoic acid
InChI IdentifierInChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)
InChI KeyInChIKey=KMXXSJLYVJEBHI-UHFFFAOYSA-N
Isomeric SMILES[H]OC(=O)C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H]
Average Molecular Weight131
Monoisotopic Molecular Weight131
Classification
DescriptionThis compound belongs to the class of chemical entities known as guanidines. These are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic nitrogen compounds
Sub ClassOrganonitrogen compounds
Direct ParentGuanidines
Alternative Parents
Substituents
  • Guanidine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0076-9100000000-351fe5459bc2aa982f1dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00dl-9700000000-8fa57b59d32757572966View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-000i-9000000000-4458e96907418a84d54bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-0900000000-555c4102f4a65d8aed9bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00di-9400000000-202f65d00956e051d5b0View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00di-9000000000-2ba68363493ccaf36edeView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-05fr-9000000000-245d3980a77046e1db8dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-052f-9000000000-4659c75c5d7116058d41View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0089-6900000000-23e0505168600ceb154dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2900000000-d05e3c3a923d5ffaf398View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03k9-9200000000-6b780b0080ec3851a2a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fu-9000000000-585f46f520a38f066ad0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001r-9600000000-e7ba0696feae67ecd2c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-059l-9000000000-1ad5c9a7f49f2b5eab63View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-28676e3aacf9b4d8ea55View in MoNA
ChemSpider ID61020
ChEMBL IDCHEMBL20489
KEGG Compound IDC03065
Pubchem Compound ID67701
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB13222
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference