Showing metabocard for Histidinyl-Proline (BMDB0062240)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-07-17 17:21:58 UTC
Update Date2020-03-13 17:34:54 UTC
MCDB ID BMDB0062240
Secondary Accession Numbers
  • BMDB62240
Metabolite Identification
Common NameHistidinyl-Proline
DescriptionHistidinyl-proline, also known as H-p dipeptide or his-pro, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Histidinyl-proline is possibly soluble (in water) and a very strong basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-[2-Amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylateGenerator
H-P DipeptideHMDB
His-proHMDB
Histidine proline dipeptideHMDB
Histidine-proline dipeptideHMDB
HistidinylprolineHMDB
HP DipeptideHMDB
L-Histidinyl-L-prolineHMDB
HistidylprolineMeSH, HMDB
Chemical FormulaC11H16N4O3
Average Molecular Weight252.2697
Monoisotopic Molecular Weight252.122240398
IUPAC Name1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
Traditional Name1-[2-amino-3-(3H-imidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
NC(CC1=CN=CN1)C(=O)N1CCCC1C(O)=O
InChI Identifier
InChI=1S/C11H16N4O3/c12-8(4-7-5-13-6-14-7)10(16)15-3-1-2-9(15)11(17)18/h5-6,8-9H,1-4,12H2,(H,13,14)(H,17,18)
InChI KeyLNCFUHAPNTYMJB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • Histidine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alanine or derivatives
  • Alpha-amino acid or derivatives
  • Imidazolyl carboxylic acid derivative
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Organoheterocyclic compound
  • Carboxylic acid
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-3.88Extrapolated
Predicted Properties
PropertyValueSource
logP-2.7ALOGPS
logP-3.6ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)3.41ChemAxon
pKa (Strongest Basic)8.02ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area112.31 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity63.05 m³·mol⁻¹ChemAxon
Polarizability24.51 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9410000000-65cc2fdfe0a61c702c152017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0bt9-6790000000-2799605621e797b8ca402017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udr-0290000000-67a3972f8a352182fb0b2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03du-9760000000-9d5c6f36579dc867a9792017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02u3-9200000000-97a9af43f20f33ae55132017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zfr-0090000000-b48d4b6970a41468bcdf2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0r00-3960000000-65fd7e83e10ab7b2e27c2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-044l-8900000000-810f424eeb66010f258d2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-ced9b032f3421596170d2021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ik9-3950000000-374305059a68c4567fb42021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9600000000-cd092a87bf855f871e4a2021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0290000000-9d1942fabf76d5abc3902021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ik9-4960000000-6ded4dc280306c733ead2021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03xu-9500000000-c343590b27ece5d667c22021-10-22View Spectrum
Concentrations
StatusValueReferenceDetails
Detected but not QuantifiedNot Applicable details
HMDB IDHMDB0304781
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB098206
KNApSAcK IDNot Available
Chemspider ID10608298
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14324830
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. [PubMed:29565828 ]