Record Information
Version1.0
Creation date2020-04-06 11:27:39 UTC
Update date2020-04-06 23:43:21 UTC
Primary IDFDB111795
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAsparaginyl-Proline
DescriptionAsparaginyl-Proline, also known as N-p dipeptide or asn-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. Asparaginyl-Proline has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make asparaginyl-proline a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Asparaginyl-Proline.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility30.3 g/LALOGPS
logP-3.1ALOGPS
logP-4.6ChemAxon
logS-0.88ALOGPS
pKa (Strongest Acidic)3.5ChemAxon
pKa (Strongest Basic)7.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area126.72 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity53.34 m³·mol⁻¹ChemAxon
Polarizability21.73 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H15N3O4
IUPAC name1-(2-amino-3-carbamoylpropanoyl)pyrrolidine-2-carboxylic acid
InChI IdentifierInChI=1S/C9H15N3O4/c10-5(4-7(11)13)8(14)12-3-1-2-6(12)9(15)16/h5-6H,1-4,10H2,(H2,11,13)(H,15,16)
InChI KeyGADKFYNESXNRLC-UHFFFAOYSA-N
Isomeric SMILESNC(CC(N)=O)C(=O)N1CCCC1C(O)=O
Average Molecular Weight229.2331
Monoisotopic Molecular Weight229.106255983
Classification
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
  • Proline or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid
  • Pyrrolidine carboxylic acid or derivatives
  • Fatty amide
  • Fatty acyl
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Amino acid
  • Carboxamide group
  • Amino acid or derivatives
  • Primary carboxylic acid amide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Amine
  • Primary amine
  • Organonitrogen compound
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSAsparaginyl-Proline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9500000000-201dabd3f8665f5de40eSpectrum
Predicted GC-MSAsparaginyl-Proline, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9610000000-b55e2548f79146688242Spectrum
Predicted GC-MSAsparaginyl-Proline, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03e9-0390000000-31a0446d6dd8456789322017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02mj-9840000000-dda3f27b3540d84dc5622017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00rf-9000000000-e5567ec8d42457371f8c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0059-0590000000-1eb31d078c603ad45f792017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-6930000000-3af7789868904a22fd0b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-3596d6367934f262798a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03yi-2590000000-82482b1dfe28c8b0d0342021-10-11View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ba-9620000000-167434df215b5a6c0e2c2021-10-11View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9200000000-24a5dd1a818398d43edc2021-10-11View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01t9-0190000000-b263516d191aa510706b2021-10-11View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-6900000000-50de56667cd2331393672021-10-11View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dm-9500000000-7b8d22aed9413af32eee2021-10-11View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference