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Showing metabocard for 6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine (HMDB0036142)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:12:23 UTC
Update Date2023-02-21 17:25:07 UTC
HMDB IDHMDB0036142
Secondary Accession Numbers
  • HMDB36142
Metabolite Identification
Common Name6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine
Description6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine is found in animal foods. 6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine is formed from cysteine and rhamnose under roasting conditions. 6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine is found in beef, coffee, cocoa, earth almond (Cyperus esulentus), roast almonds, walnut and hazelnut. 6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine is a flavouring ingredien
Structure
Data?1677000307
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036142 (6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine)

  Mrv0541 05061308542D          

 11 12  0  0  0  0            999 V2000
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036142 (6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine)

HMDB0036142
     RDKit          3D
6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine
 23 24  0  0  0  0  0  0  0  0999 V2000
   -2.7030   -0.6242   -1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4111   -0.2632   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453   -0.7882   -1.0890 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243   -0.4360   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    0.4589    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    0.9816    0.9635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624    0.6358    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734    1.2144    0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    0.6326    0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652   -0.7394    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132   -0.8611   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543   -0.5187   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133   -1.7117   -1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541    0.0280   -2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2821    1.4661   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820    2.1371    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306    0.4480    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911    0.8224    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267    1.3902    0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499   -1.5412    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529   -0.7376    0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782   -1.8815   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -0.1121   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
  7  2  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 11 22  1  0
 11 23  1  0
M  END
Download

3D SDF for HMDB0036142 (6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine)

  Mrv0541 05061308542D          

 11 12  0  0  0  0            999 V2000
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036142

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC2=C(CCC2)N=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2/c1-6-7(2)11-9-5-3-4-8(9)10-6/h3-5H2,1-2H3

> <INCHI_KEY>
AIKNQWWUQFXNAZ-UHFFFAOYSA-N

> <FORMULA>
C9H12N2

> <MOLECULAR_WEIGHT>
148.205

> <EXACT_MASS>
148.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.23511503563997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethyl-5H,6H,7H-cyclopenta[b]pyrazine

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
0.556158764333333

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.9273262853915085

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
42.96079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethyl-5H,6H,7H-cyclopenta[b]pyrazine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036142 (6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine)

HMDB0036142
     RDKit          3D
6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine
 23 24  0  0  0  0  0  0  0  0999 V2000
   -2.7030   -0.6242   -1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4111   -0.2632   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453   -0.7882   -1.0890 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243   -0.4360   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    0.4589    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    0.9816    0.9635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624    0.6358    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734    1.2144    0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    0.6326    0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652   -0.7394    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132   -0.8611   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543   -0.5187   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133   -1.7117   -1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541    0.0280   -2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2821    1.4661   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820    2.1371    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306    0.4480    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911    0.8224    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267    1.3902    0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499   -1.5412    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529   -0.7376    0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782   -1.8815   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -0.1121   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
  7  2  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 11 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0036142 (6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine)

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       7.591   1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       4.924   4.383   0.000  0.00  0.00           N+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    3    9                                                       
CONECT    6    1    7   10                                                  
CONECT    7    2    6   11                                                  
CONECT    8    4    9   10                                                  
CONECT    9    5    8   11                                                  
CONECT   10    6    8                                                       
CONECT   11    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0036142 (6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine)

COMPND    HMDB0036142
HETATM    1  C1  UNL     1      -2.703  -0.624  -1.298  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.411  -0.263  -0.672  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.245  -0.788  -1.089  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.924  -0.436  -0.493  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.971   0.459   0.549  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.195   0.982   0.963  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.362   0.636   0.375  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.673   1.214   0.830  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.402   0.633   0.992  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.965  -0.739   0.588  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.313  -0.861  -0.770  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.554  -0.519  -0.581  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.713  -1.712  -1.587  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.954   0.028  -2.160  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.282   1.466  -0.073  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.482   2.137   1.386  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.231   0.448   1.428  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.491   0.822   2.057  1.00  0.00           H  
HETATM   19  H8  UNL     1       2.927   1.390   0.394  1.00  0.00           H  
HETATM   20  H9  UNL     1       2.550  -1.541   1.237  1.00  0.00           H  
HETATM   21  H10 UNL     1       4.053  -0.738   0.535  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.378  -1.882  -1.185  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.832  -0.112  -1.429  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   11
CONECT    5    6    9
CONECT    6    7    7
CONECT    7    8
CONECT    8   15   16   17
CONECT    9   10   18   19
CONECT   10   11   20   21
CONECT   11   22   23
END
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SMILES for HMDB0036142 (6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine)

CC1=NC2=C(CCC2)N=C1C
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INCHI for HMDB0036142 (6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine)

InChI=1S/C9H12N2/c1-6-7(2)11-9-5-3-4-8(9)10-6/h3-5H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,3-Dimethyl-6,7-dihydro-5H-cyclopentapyrazineHMDB
FEMA 3917HMDB
Chemical FormulaC9H12N2
Average Molecular Weight148.205
Monoisotopic Molecular Weight148.100048394
IUPAC Name2,3-dimethyl-5H,6H,7H-cyclopenta[b]pyrazine
Traditional Name2,3-dimethyl-5H,6H,7H-cyclopenta[b]pyrazine
CAS Registry Number38917-63-4
SMILES
CC1=NC2=C(CCC2)N=C1C
InChI Identifier
InChI=1S/C9H12N2/c1-6-7(2)11-9-5-3-4-8(9)10-6/h3-5H2,1-2H3
InChI KeyAIKNQWWUQFXNAZ-UHFFFAOYSA-N
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
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point25 - 27 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB014993
KNApSAcK IDC00054447
Chemspider ID4934180
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6428802
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .