RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135899
RefMet name	Proline
Systematic name	(2S)-pyrrolidine-2-carboxylic acid
Synonyms	PubChem Synonyms
Exact mass	115.063329 (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	C5H9NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37110 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
InChIKey	ONIBWKKTOPOVIA-BYPYZUCNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1C[C@@H](C(=O)O)NC1 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 Proline 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 Proline
External Links
Pubchem CID	145742
ChEBI ID	26271
KEGG ID	C00148
HMDB ID	HMDB0000162
Chemspider ID	128566
MetaCyc ID	PRO
EPA CompTox	DTXCID7021104
Spectral data for Proline standards
BMRB ID(NMR)	View NMR spectra
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 Proline

Rxn ID	KEGG Reaction	Enzyme
R00135	Peptide + H2O <=> L-Proline + Peptide	Peptide + H2O <=> L-Proline + Peptide
R01248	L-Proline + NAD+ <=> (S)-1-Pyrroline-5-carboxylate + NADH + H+	L-Proline:NAD+ 5-oxidoreductase
R01251	L-Proline + NADP+ <=> (S)-1-Pyrroline-5-carboxylate + NADPH + H+	L-Proline:NADP+ 5-oxidoreductase
R01252	L-Proline + 2-Oxoglutarate + Oxygen <=> Hydroxyproline + Succinate + CO2	L-Proline,2-oxoglutarate:oxygen oxidoreductase (4-hydroxylating)
R01253	L-Proline + Quinone <=> (S)-1-Pyrroline-5-carboxylate + Hydroquinone	L-proline:quinone oxidoreductase
R03661	ATP + L-Proline + tRNA(Pro) <=> AMP + Diphosphate + L-Prolyl-tRNA(Pro)	L-proline:tRNA(Pro) ligase (AMP-forming)
R10507	L-Proline + FAD <=> (S)-1-Pyrroline-5-carboxylate + FADH2	L-proline:(acceptor) oxidoreductase

Table of KEGG human pathways containing Proline

Pathway ID	Human Pathway	# of reactions
hsa00330	Arginine and proline metabolism	6
hsa01100	Metabolic pathways	4
hsa01230	Biosynthesis of amino acids	2
hsa00970	Aminoacyl-tRNA biosynthesis	1