2,5-Dibenzyl-3-hydroxy-6-methoxypyrazine (CHEM034640)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:05:00 UTC
Update Date2016-11-09 01:21:09 UTC
Accession NumberCHEM034640
Identification
Common Name2,5-Dibenzyl-3-hydroxy-6-methoxypyrazine
ClassSmall Molecule
Description2,5-Dibenzyl-3-hydroxy-6-methoxypyrazine is found in mushrooms. 2,5-Dibenzyl-3-hydroxy-6-methoxypyrazine is isolated from fruiting bodies of the mushroom Albatrellus confluens (edibility unknown).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
10,10-dibromo-9(10H)-AnthracenoneHMDB
5-Methoxy-3,6-bis(phenylmethyl)-2(1H)-pyrazinone, 9ciHMDB
3,6-Dibenzyl-2-hydroxy-5-methoxypyrazineMeSH
3,6-DBHM-PyrazineMeSH
Chemical FormulaC19H18N2O2
Average Molecular Mass306.358 g/mol
Monoisotopic Mass306.137 g/mol
CAS Registry Number132213-65-1
IUPAC Name3,6-dibenzyl-5-methoxy-1,2-dihydropyrazin-2-one
Traditional Name3,6-dibenzyl-5-methoxy-1H-pyrazin-2-one
SMILESCOC1=C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=CC=C2)=N1
InChI IdentifierInChI=1S/C19H18N2O2/c1-23-19-17(13-15-10-6-3-7-11-15)20-18(22)16(21-19)12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H,20,22)
InChI KeyHDGSSKSUEFFBRK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrazines
Direct ParentMethoxypyrazines
Alternative Parents
Substituents
  • Methoxypyrazine
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Lactam
  • Azacycle
  • Ether
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP3.3ALOGPS
logP3.62ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)10.49ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.69 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity100.26 m³·mol⁻¹ChemAxon
Polarizability32.84 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-3291000000-570dc8894559e1ff0d85Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0019000000-c01c84c6aa4b6480d66cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1279000000-a2a1a6da84c852d27868Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-7910000000-b140b195ca4c32fa41f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-4009000000-bd1781b3ebc444bcf3e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-6449000000-d7b9f234e8e0173afe02Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1900000000-c7399d1e754dc91791edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0009000000-b85a21c0a3cc44338f51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-7029000000-221893b7fa330d00b9c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-9530000000-956204fd749801114b6eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-430256da82780f6af30cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-4039000000-d6e945b497e93b487d3fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-5900000000-06330b75015f048b6266Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0041543
FooDB IDFDB021523
Phenol Explorer IDNot Available
KNApSAcK IDC00054708
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8670267
ChEBI ID174933
PubChem Compound ID10494866
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.