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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:17 UTC
Update Date2022-03-07 02:52:31 UTC
HMDB IDHMDB0030351
Secondary Accession Numbers
  • HMDB30351
Metabolite Identification
Common NameArborine
DescriptionArborine, also known as glycosine, 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 a significant number of articles have been published on Arborine.
Structure
Data?1563861972
Synonyms
ValueSource
GlycosineKegg
1-Methyl-2-(phenylmethyl)-4(1H)-quinazolinoneHMDB
2-Benzyl-1-methyl-4(1H)-quinazolinoneHMDB
4(1H)-Quinazolinone, 1-methyl-2-(phenylmethyl)- (9ci)HMDB
4(1H)-Quinazolinone, 2-benzyl-1-methyl- (8ci)HMDB
ArborinHMDB
Chemical FormulaC16H14N2O
Average Molecular Weight250.2952
Monoisotopic Molecular Weight250.11061308
IUPAC Name2-benzyl-1-methyl-1,4-dihydroquinazolin-4-one
Traditional Namearborin
CAS Registry Number6873-15-0
SMILES
CN1C(CC2=CC=CC=C2)=NC(=O)C2=CC=CC=C12
InChI Identifier
InChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(19)17-15(18)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChI KeyXVPZRKIQCKKYNE-UHFFFAOYSA-N
Chemical Taxonomy
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
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point161 - 162 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility9.35 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.053 g/LALOGPS
logP2.7ALOGPS
logP2.5ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-0.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area32.67 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity75.91 m³·mol⁻¹ChemAxon
Polarizability26.97 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+157.34831661259
DarkChem[M-H]-158.28331661259
DeepCCS[M-2H]-187.66530932474
DeepCCS[M+Na]+163.2330932474
AllCCS[M+H]+157.932859911
AllCCS[M+H-H2O]+154.032859911
AllCCS[M+NH4]+161.532859911
AllCCS[M+Na]+162.532859911
AllCCS[M-H]-163.332859911
AllCCS[M+Na-2H]-162.632859911
AllCCS[M+HCOO]-161.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ArborineCN1C(CC2=CC=CC=C2)=NC(=O)C2=CC=CC=C123538.7Standard polar33892256
ArborineCN1C(CC2=CC=CC=C2)=NC(=O)C2=CC=CC=C122302.7Standard non polar33892256
ArborineCN1C(CC2=CC=CC=C2)=NC(=O)C2=CC=CC=C122529.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Arborine GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-5890000000-b6c23d024bef5c8c2c4a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arborine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arborine 10V, Positive-QTOFsplash10-0udi-0090000000-7c627faf4c13d189b30e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arborine 20V, Positive-QTOFsplash10-0udi-1090000000-697d86613d1aac4256732015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arborine 40V, Positive-QTOFsplash10-052f-7940000000-5df985ea2a2e332797c22015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arborine 10V, Negative-QTOFsplash10-0002-0090000000-e054686df0d2dfbbf5e12015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arborine 20V, Negative-QTOFsplash10-0002-0090000000-d423f4b60bb74780b2282015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arborine 40V, Negative-QTOFsplash10-001i-2970000000-7c48014fff7e190fadfb2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arborine 10V, Positive-QTOFsplash10-0udi-0090000000-cbbd39c1951c838278262021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arborine 20V, Positive-QTOFsplash10-0udi-0190000000-77494277d3cf88d1c0b92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arborine 40V, Positive-QTOFsplash10-0zi0-4930000000-e7ac8b5333fec3bce08e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arborine 10V, Negative-QTOFsplash10-0002-0090000000-0e52326c2723b691f84f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arborine 20V, Negative-QTOFsplash10-0002-0090000000-b98ffe03cc1b0a6711af2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arborine 40V, Negative-QTOFsplash10-004i-8910000000-4f93611f0cdcea179fa92021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002196
KNApSAcK IDC00002136
Chemspider ID56807
KEGG Compound IDC10642
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound63123
PDB IDNot Available
ChEBI ID604841
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1819231
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .