ContaminantDB: COFFEE EXTRACT (COFFEA SPP.)

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:59:09 UTC

Update Date

2016-11-09 01:09:30 UTC

Accession Number

CHEM005199

Identification

Common Name

COFFEE EXTRACT (COFFEA SPP.)

Class

Small Molecule

Description

Not Available

Contaminant Sources

EAFUS Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
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-carboxylate	Generator
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 acid	Generator

Chemical Formula

C₂₅H₂₈N₆O₇

Average Molecular Mass

524.534 g/mol

Monoisotopic Mass

524.202 g/mol

CAS Registry Number

84650-00-0

IUPAC Name

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-carboxylate

Traditional Name

1,3,7-trimethyl-4,5-dihydropurine-2,6-dione; furan; niacin; trigonelline

SMILES

O1C=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 Identifier

InChI=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 Key

GCXWWLLWAMSGEL-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Xanthines

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 Framework

Not Available

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	66.9 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.1	ChemAxon
logS	-0.47	ALOGPS
pKa (Strongest Acidic)	11.3	ChemAxon
pKa (Strongest Basic)	5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	56.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	48.5 m³·mol⁻¹	ChemAxon
Polarizability	19.13 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000090000-71bcc02bd361a88b0a55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000090000-71bcc02bd361a88b0a55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000090000-71bcc02bd361a88b0a55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000090000-26c153d436f9f2557ca9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0000090000-26c153d436f9f2557ca9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0000090000-26c153d436f9f2557ca9	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

6850756

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

COFFEE EXTRACT (COFFEA SPP.) (CHEM005199)

Structure for CHEM005199: COFFEE EXTRACT (COFFEA SPP.)