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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:41:30 UTC
Update Date2021-09-26 23:05:27 UTC
HMDB IDHMDB0252709
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA
DescriptionN-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-4-[2(r)-amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(l)-leucine, tfa is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA 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
SynonymsNot Available
Chemical FormulaC26H31N3O3S
Average Molecular Weight465.61
Monoisotopic Molecular Weight465.208613044
IUPAC Name2-({4-[(2-azaniumyl-3-sulfanylpropyl)amino]-2-(naphthalen-1-yl)phenyl}formamido)-4-methylpentanoate
Traditional Name2-({4-[(2-ammonio-3-sulfanylpropyl)amino]-2-(naphthalen-1-yl)phenyl}formamido)-4-methylpentanoate
CAS Registry NumberNot Available
SMILES
CC(C)CC(NC(=O)C1=C(C=C(NCC([NH3+])CS)C=C1)C1=CC=CC2=CC=CC=C12)C([O-])=O
InChI Identifier
InChI=1S/C26H31N3O3S/c1-16(2)12-24(26(31)32)29-25(30)22-11-10-19(28-14-18(27)15-33)13-23(22)21-9-5-7-17-6-3-4-8-20(17)21/h3-11,13,16,18,24,28,33H,12,14-15,27H2,1-2H3,(H,29,30)(H,31,32)
InChI KeyPKMVDYSKPDHRLR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentLeucine and derivatives
Alternative Parents
Substituents
  • Leucine or derivatives
  • Hippuric acid or derivatives
  • Hippuric acid
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Aminobenzamide
  • Aminobenzoic acid or derivatives
  • Naphthalene
  • Benzamide
  • Benzoic acid or derivatives
  • Benzoyl
  • Phenylalkylamine
  • Aniline or substituted anilines
  • Secondary aliphatic/aromatic amine
  • Monocyclic benzene moiety
  • Benzenoid
  • Quaternary ammonium salt
  • Amino acid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid salt
  • Alkylthiol
  • Secondary amine
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organic zwitterion
  • Organosulfur compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Organic salt
  • Amine
  • Primary aliphatic amine
  • Organic oxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot 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 Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA GC-MS (Non-derivatized) - 70eV, Positivesplash10-007c-9138700000-effe7441d2960b665ab32021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID21465176
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24906285
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 ]