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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 06:44:07 UTC
Update Date2021-09-26 23:00:56 UTC
HMDB IDHMDB0249842
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one
Description1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one, also known as CFM 2, belongs to the class of organic compounds known as benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms). Based on a literature review very few articles have been published on 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(4-aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one 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
1-(4'-Aminophenyl)--3,5-dihydro-7,8-dimethoxy-4H-2,3-benzodiazepin-4-oneHMDB
CFM 2HMDB
Chemical FormulaC17H17N3O3
Average Molecular Weight311.341
Monoisotopic Molecular Weight311.126991419
IUPAC Name1-(4-aminophenyl)-7,8-dimethoxy-4,5-dihydro-3H-2,3-benzodiazepin-4-one
Traditional Name1-(4-aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one
CAS Registry NumberNot Available
SMILES
COC1=C(OC)C=C2C(CC(=O)NN=C2C2=CC=C(N)C=C2)=C1
InChI Identifier
InChI=1S/C17H17N3O3/c1-22-14-7-11-8-16(21)19-20-17(13(11)9-15(14)23-2)10-3-5-12(18)6-4-10/h3-7,9H,8,18H2,1-2H3,(H,19,21)
InChI KeyMJKADKZSYQWGLL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodiazepines
Sub ClassNot Available
Direct ParentBenzodiazepines
Alternative Parents
Substituents
  • Benzodiazepine
  • Anisole
  • Aniline or substituted anilines
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Amino acid or derivatives
  • Carboxylic acid derivative
  • Ether
  • Azacycle
  • Organonitrogen compound
  • Amine
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Primary amine
  • Organic oxygen 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

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ls-0190000000-7bb51f234d3466130fba2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one 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 ID3579676
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4377504
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 ]