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Showing Compound Glycosminine (FDB011122)

Record Information
Version1.0
Creation date2010-04-08 22:09:28 UTC
Update date2015-07-20 22:38:10 UTC
Primary IDFDB011122
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGlycosminine
DescriptionGlycosminine belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Based on a literature review very few articles have been published on Glycosminine.
CAS Number4765-56-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-(Phenylmethyl)-4(3H)-quinazolinone, 9ciHMDB
2-(Phenylmethyl)-4-quinoxalinolHMDB
2-Benzyl-1H-quinazolin-4-oneHMDB
2-Benzyl-3H-quinazolin-4-oneHMDB
2-Benzyl-4-hydroxyquinazolineHMDB
2-Benzylquinazolin-4(3H)-oneHMDB
2-Phenylmethyl-4(1H)-quinazolinoneHMDB
GlycophymineHMDB
N-DemethylarborineHMDB
2-(Phenylmethyl)-4(3H)-quinazolinone, 9CIdb_source
2-benzyl-1H-quinazolin-4-onebiospider
2-benzylquinazolin-4(3H)-onebiospider
Glycosmininedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.053 g/LALOGPS
logP2.5ALOGPS
logP2.61ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)9.84ChemAxon
pKa (Strongest Basic)2.77ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity72.11 m³·mol⁻¹ChemAxon
Polarizability25.08 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H12N2O
IUPAC name2-benzyl-3,4-dihydroquinazolin-4-one
InChI IdentifierInChI=1S/C15H12N2O/c18-15-12-8-4-5-9-13(12)16-14(17-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18)
InChI KeyZDUVLDCZFKNYHH-UHFFFAOYSA-N
Isomeric SMILESO=C1NC(CC2=CC=CC=C2)=NC2=CC=CC=C12
Average Molecular Weight236.2686
Monoisotopic Molecular Weight236.094963016
Classification
Description Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentQuinazolines
Alternative Parents
Substituents
  • Quinazoline
  • Pyrimidone
  • Monocyclic benzene moiety
  • Pyrimidine
  • Benzenoid
  • Vinylogous amide
  • Heteroaromatic compound
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 76.25%; H 5.12%; N 11.86%; O 6.77%DFC
Melting PointMp 254-256° (248-249°)DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSGlycosminine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052f-6590000000-33d60f3f565882c054e6Spectrum
Predicted GC-MSGlycosminine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-cded3abfd5e7cbb3643fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2190000000-0f53f34b648ae445a660Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9430000000-970a0a3b427b7001fa05Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-e67bc209cf6d660db703Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0190000000-81919e31888ade72958aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9520000000-6b7045e864e5acc31928Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-a6d786ea6ec7bd02922dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0190000000-c23b2a70726c91b1f676Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-3920000000-cb49ecde189058451146Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-744b7d07a031cfe9d04bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1090000000-124d46cdad9aa99f802bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-4940000000-08157c713bab93c2ccc4Spectrum
NMRNot Available
ChemSpider ID56805
ChEMBL IDCHEMBL1604716
KEGG Compound IDC10688
Pubchem Compound ID63121
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33122
CRC / DFC (Dictionary of Food Compounds) IDFZM98-K:FZM98-K
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00026245
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference