Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37839
Common Name:	Phosphocreatine
Systematic Name:	2-(1-methyl-3-phosphonocarbamimidamido)acetic acid
RefMet Name:	Phosphocreatine
Synonyms:	[PubChem Synonyms]
Exact Mass:	211.0358 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C4H10N3O5P
InChIKey:	DRBBFCLWYRJSJZ-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Alpha amino acids and derivatives [C0000060]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CN(CC(=O)O)C(=N)NP(=O)(O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9548602
CHEBI ID:	17287
HMDB ID:	HMDB0001511
KEGG ID:	C02305
Chemspider ID:	567
METLIN ID:	6288
MetaCyc ID:	CREATINE-P
NP-MRD ID(NMR):	NP0000169
Plant Metabolite Hub(Pmhub):	MS000004528

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	5
van der Waals Molecular volume:	169.26 Å3 molecule-1
Toplogical Polar Sufrace Area:	133.95 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	6
logP:	-0.75
Molar Refractivity:	43.39
Fraction sp3 Carbons:	0.50
sp3 Carbons:	2

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y