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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:07:36 UTC
Update Date2021-09-26 23:02:43 UTC
HMDB IDHMDB0250968
Secondary Accession NumbersNone
Metabolite Identification
Common NameDelapril diacid
DescriptionCppaig belongs to the class of organic compounds known as peptoid-peptide hybrids. Peptoid-peptide hybrids are compounds containing a peptoid-peptide backbone, which consists alternating amino acid and n-substituted amino acids linked to each other by a peptide bond. Based on a literature review very few articles have been published on Cppaig. This compound has been identified in human blood as reported by (PMID: 31557052 ). Delapril diacid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Delapril diacid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
N-(N-(1-Carboxy-3-phenylpropyl)alanyl)-N-(indan-2-yl)glycine hydrochloride, (S)-L-ala-isomerMeSH
N-(N-(1-Carboxy-3-phenylpropyl)alanyl)-N-(indan-2-yl)glycine, (S)-L-ala-isomerMeSH
N-(N-(1-Carboxy-3-phenylpropyl)alanyl)-N-(indan-2-yl)glycineMeSH
Chemical FormulaC24H28N2O5
Average Molecular Weight424.497
Monoisotopic Molecular Weight424.19982201
IUPAC Name2-({1-[(carboxymethyl)(2,3-dihydro-1H-inden-2-yl)carbamoyl]ethyl}amino)-4-phenylbutanoic acid
Traditional Name2-({1-[carboxymethyl(2,3-dihydro-1H-inden-2-yl)carbamoyl]ethyl}amino)-4-phenylbutanoic acid
CAS Registry NumberNot Available
SMILES
CC(NC(CCC1=CC=CC=C1)C(O)=O)C(=O)N(CC(O)=O)C1CC2=CC=CC=C2C1
InChI Identifier
InChI=1S/C24H28N2O5/c1-16(25-21(24(30)31)12-11-17-7-3-2-4-8-17)23(29)26(15-22(27)28)20-13-18-9-5-6-10-19(18)14-20/h2-10,16,20-21,25H,11-15H2,1H3,(H,27,28)(H,30,31)
InChI KeyPHASTBJLWIZXKB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as peptoid-peptide hybrids. Peptoid-peptide hybrids are compounds containing a peptoid-peptide backbone, which consists alternating amino acid and n-substituted amino acids linked to each other by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassPeptoid-peptide hybrids
Direct ParentPeptoid-peptide hybrids
Alternative Parents
Substituents
  • Peptoid/peptide hybrid
  • Alpha-dipeptide
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alanine or derivatives
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Indane
  • Aralkylamine
  • Benzenoid
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Tertiary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary amine
  • Carboxylic acid derivative
  • Secondary aliphatic amine
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP10(0.93) g/LALOGPS
logP10(0.49) g/LChemAxon
logS10(-4.4) g/LALOGPS
pKa (Strongest Acidic)3.07ChemAxon
pKa (Strongest Basic)8.02ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area106.94 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity115.12 m³·mol⁻¹ChemAxon
Polarizability44.76 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Spectral Properties

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Delapril diacidCC(NC(CCC1=CC=CC=C1)C(O)=O)C(=O)N(CC(O)=O)C1CC2=CC=CC=C2C14910.7Standard polarLange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Delapril diacidCC(NC(CCC1=CC=CC=C1)C(O)=O)C(=O)N(CC(O)=O)C1CC2=CC=CC=C2C12441.0Standard non polarLange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Delapril diacidCC(NC(CCC1=CC=CC=C1)C(O)=O)C(=O)N(CC(O)=O)C1CC2=CC=CC=C2C13421.7Semi standard non polarLange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Delapril diacid GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-2912000000-5caf3a207c49aae8d0602021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Delapril diacid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delapril diacid 10V, Positive-QTOFsplash10-004i-0324900000-5038f20a6ab8a51ed1322021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delapril diacid 20V, Positive-QTOFsplash10-03xu-1911000000-a848dce1c39d5d12121c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delapril diacid 40V, Positive-QTOFsplash10-00kf-4900000000-acb82813222409a4221c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delapril diacid 10V, Negative-QTOFsplash10-00di-0232900000-879d6d87ff7d83116c152021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delapril diacid 20V, Negative-QTOFsplash10-046r-1943200000-63d568362d025396043d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delapril diacid 40V, Negative-QTOFsplash10-0wtc-4900000000-66fd6fe7706a389787092021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2286503
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3019191
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]