COFFEE EXTRACT (COFFEA SPP.) (CHEM005199)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:59:09 UTC
Update Date2016-11-09 01:09:30 UTC
Accession NumberCHEM005199
Identification
Common NameCOFFEE EXTRACT (COFFEA SPP.)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • EAFUS Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,3,7-Trimethyl-2,3,4,5,6,7-hexahydro-1H-purine-2,6-dione furan pyridine-3-carboxylate 1-methylpyridin-1-ium-3-carboxylateGenerator
1,3,7-Trimethyl-2,3,4,5,6,7-hexahydro-1H-purine-2,6-dione furan pyridine-3-carboxylic acid 1-methylpyridin-1-ium-3-carboxylic acidGenerator
Chemical FormulaC25H28N6O7
Average Molecular Mass524.534 g/mol
Monoisotopic Mass524.202 g/mol
CAS Registry Number84650-00-0
IUPAC Name1,3,7-trimethyl-2,3,4,5,6,7-hexahydro-1H-purine-2,6-dione furan pyridine-3-carboxylic acid 1-methylpyridin-1-ium-3-carboxylate
Traditional Name1,3,7-trimethyl-4,5-dihydropurine-2,6-dione; furan; niacin; trigonelline
SMILESO1C=CC=C1.OC(=O)C1=CN=CC=C1.C[N+]1=CC=CC(=C1)C([O-])=O.CN1C=NC2C1C(=O)N(C)C(=O)N2C
InChI IdentifierInChI=1S/C8H12N4O2.C7H7NO2.C6H5NO2.C4H4O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-8-4-2-3-6(5-8)7(9)10;8-6(9)5-2-1-3-7-4-5;1-2-4-5-3-1/h4-6H,1-3H3;2-5H,1H3;1-4H,(H,8,9);1-4H
InChI KeyGCXWWLLWAMSGEL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct ParentXanthines
Alternative Parents
Substituents
  • Xanthine
  • Purinone
  • Alpha-amino acid or derivatives
  • Alkaloid or derivatives
  • Pyridine carboxylic acid or derivatives
  • Pyridine carboxylic acid
  • N-methylpyridinium
  • Ureide
  • Pyrimidone
  • N-acyl urea
  • Pyrimidine
  • Pyridinium
  • Pyridine
  • 1,3-diazinane
  • Heteroaromatic compound
  • Vinylogous amide
  • 2-imidazoline
  • Dicarboximide
  • Urea
  • Carbonic acid derivative
  • Carboxylic acid salt
  • Formamidine
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Carboxylic acid amidine
  • Amidine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organic zwitterion
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkNot Available
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 Solubility66.9 g/LALOGPS
logP-1.2ALOGPS
logP-1.1ChemAxon
logS-0.47ALOGPS
pKa (Strongest Acidic)11.3ChemAxon
pKa (Strongest Basic)5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area56.22 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.5 m³·mol⁻¹ChemAxon
Polarizability19.13 ųChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000090000-71bcc02bd361a88b0a55Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000090000-71bcc02bd361a88b0a55Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000090000-71bcc02bd361a88b0a55Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000090000-26c153d436f9f2557ca9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0000090000-26c153d436f9f2557ca9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0000090000-26c153d436f9f2557ca9Spectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID6850756
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available