RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0009827
RefMet name	Phosphocreatine
Systematic name	2-(1-methyl-3-phosphonocarbamimidamido)acetic acid
Synonyms	PubChem Synonyms
Exact mass	211.035810 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C4H10N3O5P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37839 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)
InChIKey	DRBBFCLWYRJSJZ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CN(CC(=O)O)C(=N)NP(=O)(O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of Phosphocreatine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Phosphocreatine
External Links
Pubchem CID	9548602
ChEBI ID	17287
KEGG ID	C02305
HMDB ID	HMDB0001511
Chemspider ID	567
MetaCyc ID	CREATINE-P
Spectral data for Phosphocreatine standards
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Phosphocreatine

Rxn ID	KEGG Reaction	Enzyme
R01881	ATP + Creatine <=> ADP + Phosphocreatine	ATP:creatine N-phosphotransferase

Table of KEGG human pathways containing Phosphocreatine

Pathway ID	Human Pathway	# of reactions
hsa00330	Arginine and proline metabolism	1