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Human Metabolome Database Version 3.5

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Showing metabocard for L-prolyl-L-glycine (HMDB11178)

Record Information
Version 3.5
Creation Date 2008-10-29 09:23:07 -0600
Update Date 2013-05-29 13:46:16 -0600
HMDB ID HMDB11178
Secondary Accession Numbers None
Metabolite Identification
Common Name L-prolyl-L-glycine
Description L-prolyl-l-glycine is a proteolytic breakdown product of larger proteins. It belongs to the family of Peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. It is found in urine (PMID: 3782411 Link_out).
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. Pro-Gly
  2. Prolylglycine
Chemical Formula C7H12N2O3
Average Molecular Weight 172.1818
Monoisotopic Molecular Weight 172.08479226
IUPAC Name 2-(pyrrolidin-2-ylformamido)acetic acid
Traditional IUPAC Name (pyrrolidin-2-ylformamido)acetic acid
CAS Registry Number Not Available
SMILES OC(=O)CNC(=O)C1CCCN1
InChI Identifier InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)
InChI Key RNKSNIBMTUYWSH-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Amino Acids, Peptides, and Analogues
Class Peptides
Sub Class N/A
Other Descriptors
  • Aliphatic Heteromonocyclic Compounds
Substituents
  • Alpha Amino Acid Or Derivative
  • Carboxamide Group
  • Carboxylic Acid
  • N Acyl Alpha Amino Acid
  • N Acylglycine
  • N Substituted Alpha Amino Acid
  • Pyrrolidine
  • Secondary Aliphatic Amine (Dialkylamine)
  • Secondary Carboxylic Acid Amide
Direct Parent Peptides
Ontology
Status Detected and Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
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
Water Solubility 6.91 g/L ALOGPS
LogP -2.89 ALOGPS
LogP -3.7 ChemAxon
LogS -1.40 ALOGPS
pKa (strongest acidic) 3.66 ChemAxon
pKa (strongest basic) 9.81 ChemAxon
Hydrogen Acceptor Count 4 ChemAxon
Hydrogen Donor Count 3 ChemAxon
Polar Surface Area 78.43 A2 ChemAxon
Rotatable Bond Count 3 ChemAxon
Refractivity 40.87 ChemAxon
Polarizability 17.07 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge 0 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations Not Available
Biofluid Locations
  • Blood
  • Urine
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Biofluid Status Value Age Sex Condition Reference
Blood Expected but not Quantified
Not Applicable Not Available Not Available Comment Normal
Urine Detected and Quantified
0.31 +/- 0.16 umol/mmol creatinine Adult (>18 years old) Both Normal
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
DrugBank Metabolite ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB027950
KNApSAcK ID Not Available
Chemspider ID 88677 Link_out
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB11178 Link_out
Metagene Link HMDB11178 Link_out
METLIN ID Not Available
PubChem Compound 98206 Link_out
PDB ID Not Available
ChEBI ID 356329 Link_out
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References
  1. Jandke J, Spiteller G: Dipeptide analysis in human urine. J Chromatogr. 1986 Oct 31;382:39-45. Pubmed: 3782411 Link_out