Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37310
Common Name:	Creatinine
Systematic Name:	2-imino-1-methylimidazolidin-4-one
RefMet Name:	Creatinine
Synonyms:	[PubChem Synonyms]
Exact Mass:	113.0589 (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:	C4H7N3O
InChIKey:	DDRJAANPRJIHGJ-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:	CN1CC(=O)NC1=N
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:	137319715
CHEBI ID:	16737
HMDB ID:	HMDB0000562
KEGG ID:	C00791
Chemspider ID:	568
METLIN ID:	8
BMRB ID:	bmse001001
MetaCyc ID:	CREATININE
NP-MRD ID(NMR):	NP0000420
EPA CompTox DB:	DTXCID6025987
Plant Metabolite Hub(Pmhub):	MS000000011

Calculated physicochemical properties (?):

Heavy Atoms:	8
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	101.91 Å3 molecule-1
Toplogical Polar Sufrace Area:	56.19 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	2
logP:	-0.73
Molar Refractivity:	28.99
Fraction sp3 Carbons:	0.50
sp3 Carbons:	2

Human Pathway links:

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