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Showing NP-Card for 5,6,7,8-Tetrahydroquinoxaline (NP0047563)

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Record Information
Version2.0
Created at2022-03-17 20:42:13 UTC
Updated at2025-02-11 15:47:56 UTC
NP-MRD IDNP0047563
Natural Product DOIhttps://doi.org/10.57994/2745
Secondary Accession NumbersNone
Natural Product Identification
Common Name5,6,7,8-Tetrahydroquinoxaline
Description5,6,7,8-Tetrahydroquinoxaline, also known as cyclohexapyrazine or fema 3321, belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. 5,6,7,8-Tetrahydroquinoxaline is a moderately basic compound (based on its pKa). 5,6,7,8-Tetrahydroquinoxaline is a bean, cereal, and cheese tasting compound. Outside of the human body, 5,6,7,8-Tetrahydroquinoxaline has been detected, but not quantified in, several different foods, such as cereals and cereal products, cocoa and cocoa products, coffee and coffee products, and nuts. This could make 5,6,7,8-tetrahydroquinoxaline a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047563 (5,6,7,8-Tetrahydroquinoxaline)


  Mrv0541 05061306572D          

 10 11  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for NP0047563 (5,6,7,8-Tetrahydroquinoxaline)

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3D SDF for NP0047563 (5,6,7,8-Tetrahydroquinoxaline)

  Mrv0541 05061306572D          

 10 11  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047563

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1CCC2=C(C1)N=CC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2/c1-2-4-8-7(3-1)9-5-6-10-8/h5-6H,1-4H2

> <INCHI_KEY>
XCZPDOCRSYZOBI-UHFFFAOYSA-N

> <FORMULA>
C8H10N2

> <MOLECULAR_WEIGHT>
134.1784

> <EXACT_MASS>
134.08439833

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.817613304895994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6,7,8-tetrahydroquinoxaline

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
0.7379870913333333

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.358210273671616

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
38.3788

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6,7,8-tetrahydroquinoxaline

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047563 (5,6,7,8-Tetrahydroquinoxaline)
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PDB for NP0047563 (5,6,7,8-Tetrahydroquinoxaline)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       5.335   4.620   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    3    8    9                                                  
CONECT    8    4    7   10                                                  
CONECT    9    5    7                                                       
CONECT   10    6    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END

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3D PDB for NP0047563 (5,6,7,8-Tetrahydroquinoxaline)
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SMILES for NP0047563 (5,6,7,8-Tetrahydroquinoxaline)
C1CCC2=C(C1)N=CC=N2
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INCHI for NP0047563 (5,6,7,8-Tetrahydroquinoxaline)
InChI=1S/C8H10N2/c1-2-4-8-7(3-1)9-5-6-10-8/h5-6H,1-4H2
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Synonyms
ValueSource
5,6,7,8-Tetrahydro-quinoxalineHMDB
CyclohexapyrazineHMDB
FEMA 3321HMDB
TetrahydroquinoxalineHMDB
Chemical FormulaC8H10N2
Average Mass134.1784 Da
Monoisotopic Mass134.08440 Da
IUPAC Name5,6,7,8-tetrahydroquinoxaline
Traditional Name5,6,7,8-tetrahydroquinoxaline
CAS Registry Number34413-35-9
SMILES
C1CCC2=C(C1)N=CC=N2
InChI Identifier
InChI=1S/C8H10N2/c1-2-4-8-7(3-1)9-5-6-10-8/h5-6H,1-4H2
InChI KeyXCZPDOCRSYZOBI-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)[email protected]Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-06-04View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)[email protected]Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-06-04View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)[email protected]Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-06-04View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, CD3OD, experimental)[email protected]Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-06-04View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)[email protected]Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-06-04View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600.133705802, CD3OD, simulated)[email protected]Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-06-04View Spectrum
Species
Species of Origin
Species NameSourceReference
Coffea arabica L.FooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Coffea canephoraFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Theobroma cacaoFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDiazines  
Sub ClassPyrazines  
Direct ParentPyrazines  
Alternative Parents
Substituents
  • Pyrazine
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.29ALOGPS
logP0.74ChemAxon
logS-0.5ALOGPS
pKa (Strongest Basic)1.36ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity38.38 m³·mol⁻¹ChemAxon
Polarizability14.82 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033154  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011159  
KNApSAcK IDNot Available
Chemspider ID33794  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound36822  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References