Bovine Metabolome Database: Showing metabocard for Phosphocreatinine (BMDB0062053)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-06-25 21:47:03 UTC

Update Date

2020-06-04 20:37:21 UTC

BMDB ID

BMDB0062053

Secondary Accession Numbers

BMDB62053

Metabolite Identification

Common Name

Phosphocreatinine

Description

Phosphocreatinine 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. Phosphocreatinine is possibly soluble (in water) and a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Phosphocreatinine, disodium salt	HMDB
Phosphocreatinine, magnesium (1+) salt	HMDB
Phosphocreatinine	MeSH

Chemical Formula

C₄H₈N₃O₄P

Average Molecular Weight

193.0978

Monoisotopic Molecular Weight

193.025242271

IUPAC Name

[(4-hydroxy-1-methyl-2,5-dihydro-1H-imidazol-2-ylidene)amino]phosphonic acid

Traditional Name

phosphocreatinine

CAS Registry Number

5786-71-0

SMILES

CN1CC(O)=NC1=NP(O)(O)=O

InChI Identifier

InChI=1S/C4H8N3O4P/c1-7-2-3(8)5-4(7)6-12(9,10)11/h2H2,1H3,(H3,5,6,8,9,10,11)

InChI Key

HIPLEPXPNLWKCQ-UHFFFAOYSA-N

Chemical Taxonomy

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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Imidazolinone
Organic phosphoric acid derivative
2-imidazoline
Guanidine
N-acylimine
Azacycle
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Status

Detected and Quantified

Origin

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cytoplasm

Physical Properties

State

Not Available

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
logP	-1.3	ALOGPS
logP	-2.6	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	-4.3	ChemAxon
pKa (Strongest Basic)	8.32	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.72 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	40.01 m³·mol⁻¹	ChemAxon
Polarizability	15.66 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Milk

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Milk	Detected and Quantified	75067 - 99360 uM	Not Specified	Not Specified	Normal	PMID: 20338431	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0041624

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021786

KNApSAcK ID

Not Available

Chemspider ID

64349

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71214

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Klein MS, Almstetter MF, Schlamberger G, Nurnberger N, Dettmer K, Oefner PJ, Meyer HH, Wiedemann S, Gronwald W: Nuclear magnetic resonance and mass spectrometry-based milk metabolomics in dairy cows during early and late lactation. J Dairy Sci. 2010 Apr;93(4):1539-50. doi: 10.3168/jds.2009-2563. [PubMed:20338431 ]

Showing metabocard for Phosphocreatinine (BMDB0062053)

Structure for BMDB0062053 (Phosphocreatinine)