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Showing Compound Phosphoguanidinoacetate (FDB023217)

Record Information
Version1.0
Creation date2011-09-21 00:26:27 UTC
Update date2015-07-21 06:57:35 UTC
Primary IDFDB023217
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePhosphoguanidinoacetate
DescriptionPhosphoguanidinoacetate, also known as guanidinoacetate phosphate, belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Phosphoguanidinoacetate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make phosphoguanidinoacetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Phosphoguanidinoacetate.
CAS Number5115-19-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(N'-phosphonocarbamimidamido)acetic acidChEBI
(N'-phosphonoguanidino)acetic acidChEBI
Guanidinoacetate phosphateChEBI
PhosphoguanidoacetateChEBI
(N'-phosphonocarbamimidamido)acetateGenerator
(N'-phosphonoguanidino)acetateGenerator
Guanidinoacetic acid phosphoric acidGenerator
Phosphoguanidoacetic acidGenerator
Phosphoguanidinoacetic acidGenerator
PhosphoglycocyamineMeSH, HMDB
PhosphoguanidinoacetateChEBI
(N'-onocarbamimidamido)acetateGenerator
(N'-onocarbamimidamido)acetic acidChEBI
(N'-onoguanidino)acetateGenerator
(N'-onoguanidino)acetic acidChEBI
Guanidinoacetate ateChEBI
Guanidinoacetic acid ic acidGenerator
OguanidinoacetateChEBI
Oguanidinoacetic acidGenerator
OguanidoacetateChEBI
Oguanidoacetic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility7.18 g/LALOGPS
logP-2ALOGPS
logP-2.6ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)-1.1ChemAxon
pKa (Strongest Basic)10.89ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area145.24 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity37.59 m³·mol⁻¹ChemAxon
Polarizability15.06 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC3H8N3O5P
IUPAC name2-[(E)-[amino(phosphonoamino)methylidene]amino]acetic acid
InChI IdentifierInChI=1S/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)
InChI KeyUUZLOPBEONRDRY-UHFFFAOYSA-N
Isomeric SMILESN\C(NP(O)(O)=O)=N/CC(O)=O
Average Molecular Weight197.0865
Monoisotopic Molecular Weight197.020156893
Classification
Description Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Organic phosphoric acid derivative
  • Guanidine
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPhosphoguanidinoacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fml-8900000000-a9c99f14c0a4273a5db3Spectrum
Predicted GC-MSPhosphoguanidinoacetate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00e9-9830000000-0250eab77b5966323812Spectrum
Predicted GC-MSPhosphoguanidinoacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-4900000000-fd04e0fc4d282ced04b52017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-100s-9800000000-21f7fb8bdb677787b7d82017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fs-9000000000-a732b1066eac4b90e2132017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006t-4900000000-d8e36cf13bc5bee1d1c82017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ba-9200000000-47392665e2f134290e562017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004j-9100000000-6f46ddad5eabf221e3b02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-7baf2799160abbfe72332021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-6900000000-d8595db7c16de701d4422021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9200000000-cc519acf30274f6dfc5b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-3900000000-c12a011b6dc1c32ea0c42021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0092-9300000000-77cf62521c258650be852021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-9360aaf3012af5fba8652021-09-24View Spectrum
NMRNot Available
ChemSpider ID164212
ChEMBL IDCHEMBL1206371
KEGG Compound IDC03166
Pubchem Compound ID188984
Pubchem Substance IDNot Available
ChEBI ID16034
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB03705
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH 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