Showing metabocard for FAPy-adenine (BMDB0004816)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:10:40 UTC
Update Date2020-04-22 15:14:10 UTC
BMDB IDBMDB0004816
Secondary Accession Numbers
  • BMDB04816
Metabolite Identification
Common NameFAPy-adenine
DescriptionFAPy-adenine belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. FAPy-adenine is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC15H11N3O3
Average Molecular Weight281.271
Monoisotopic Molecular Weight281.080041226
IUPAC Name1-(4-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-5-one
Traditional NameFapyAde
CAS Registry NumberNot Available
SMILES
O=C1CC(=NN1C1=CC=C(C=C1)N(=O)=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C15H11N3O3/c19-15-10-14(11-4-2-1-3-5-11)16-17(15)12-6-8-13(9-7-12)18(20)21/h1-9H,10H2
InChI KeyHLGVWDSKISYREV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Nitroaromatic compound
  • Pyrazolinone
  • Pyrazoline
  • C-nitro compound
  • Organic nitro compound
  • Carboxylic acid derivative
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organic zwitterion
  • Organic nitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.01ALOGPS
logP2.89ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)13.58ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.49 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity77.08 m³·mol⁻¹ChemAxon
Polarizability28.45 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-10edd452941f2b1e24d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-9efeba496341fc65f4aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-2910000000-a4f36ebd6153680beb3dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-530334ecc489f3683f16View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0190000000-7efe2660a3ff7a39103eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-0920000000-c8e3da9a7de5edf2d4aaView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2828935
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceHaley, C. A. C.; Maitland, P. Organic reactions in aqueous solution at room temperature. I. The influence of pH on condensations involving the linking of carbon to nitrogen and of carbon to carbon. Journal of the Chemical Society (1951), 3155-74.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available