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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:57:33 UTC
Update Date2021-09-26 23:04:35 UTC
HMDB IDHMDB0252173
Secondary Accession NumbersNone
Metabolite Identification
Common NameFasidotril
DescriptionFasidotril belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on Fasidotril. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fasidotril is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fasidotril 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
3-(Acetylsulfanyl)-2-[(2H-1,3-benzodioxol-5-yl)methyl]-N-[1-(benzyloxy)-1-oxopropan-2-yl]propanimidateHMDB
3-(Acetylsulphanyl)-2-[(2H-1,3-benzodioxol-5-yl)methyl]-N-[1-(benzyloxy)-1-oxopropan-2-yl]propanimidateHMDB
3-(Acetylsulphanyl)-2-[(2H-1,3-benzodioxol-5-yl)methyl]-N-[1-(benzyloxy)-1-oxopropan-2-yl]propanimidic acidHMDB
Chemical FormulaC23H25NO6S
Average Molecular Weight443.51
Monoisotopic Molecular Weight443.140258703
IUPAC Namebenzyl 2-{2-[(acetylsulfanyl)methyl]-3-(2H-1,3-benzodioxol-5-yl)propanamido}propanoate
Traditional Namebenzyl 2-{2-[(acetylsulfanyl)methyl]-3-(2H-1,3-benzodioxol-5-yl)propanamido}propanoate
CAS Registry NumberNot Available
SMILES
CC(NC(=O)C(CSC(C)=O)CC1=CC2=C(OCO2)C=C1)C(=O)OCC1=CC=CC=C1
InChI Identifier
InChI=1S/C23H25NO6S/c1-15(23(27)28-12-17-6-4-3-5-7-17)24-22(26)19(13-31-16(2)25)10-18-8-9-20-21(11-18)30-14-29-20/h3-9,11,15,19H,10,12-14H2,1-2H3,(H,24,26)
InChI KeyKKBIUAUSZKGNOA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid ester
  • N-acyl-alpha amino acid or derivatives
  • Alanine or derivatives
  • Benzyloxycarbonyl
  • Benzodioxole
  • Monocyclic benzene moiety
  • Fatty amide
  • Fatty acyl
  • Benzenoid
  • Carboxamide group
  • Carboxylic acid ester
  • Secondary carboxylic acid amide
  • Thiocarboxylic acid ester
  • Carbothioic s-ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Acetal
  • Thiocarboxylic acid or derivatives
  • Sulfenyl compound
  • Organoheterocyclic compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
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 ID11490603
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22602360
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 ]