Showing metabocard for 6,7-Dihydro-2-methyl-5H-cyclopenta[b]pyrazine (MMDBc0033512)

Plant
Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:51:42 UTC
Update Date2022-08-31 22:36:32 UTC
Metabolite IDMMDBc0033512
Metabolite Identification
Common Name6,7-Dihydro-2-methyl-5H-cyclopenta[b]pyrazine
Description6,7-Dihydro-2-methyl-5H-cyclopenta[b]pyrazine is found in animal foods. 6,7-Dihydro-2-methyl-5H-cyclopenta[b]pyrazine is maillard produced 6,7-Dihydro-2-methyl-5H-cyclopenta[b]pyrazine is present in sesame seed oil, green tea, coffee, roast oats, wheat bread, cocoa bean, roast coconut, fried chicken, yeast extract, cooked beef and roast filbert.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f121016f368>


  Mrv0541 05061309362D          

 10 11  0  0  0  0            999 V2000
    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
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  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 #<Metabolite:0x00007f121016f368>

HMDB0037148
     RDKit          3D
6,7-Dihydro-2-methyl-5H-cyclopenta[b]pyrazine
 20 21  0  0  0  0  0  0  0  0999 V2000
    3.2831    0.4527    0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223    0.0886    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7694   -0.9077   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   -1.2007   -1.0403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484   -0.5366   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976    0.4611    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536    0.7467    0.7937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598    1.0042    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -0.2044    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867   -0.6874   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209    1.4469    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361   -0.2496    0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3466    0.5081    1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -1.4069   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412    1.8483    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    1.2022    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934    0.0595    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -0.9430    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751   -1.7206   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2749    0.0385   -1.6717 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
  7  2  1  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  8 15  1  0
  8 16  1  0
  9 17  1  0
  9 18  1  0
 10 19  1  0
 10 20  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f121016f368>


  Mrv0541 05061309362D          

 10 11  0  0  0  0            999 V2000
    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
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  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>
MMDBc0033512

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=NC2=C(CCC2)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2/c1-6-5-9-7-3-2-4-8(7)10-6/h5H,2-4H2,1H3

> <INCHI_KEY>
IMZGQUVGVWTFFY-UHFFFAOYSA-N

> <FORMULA>
C8H10N2

> <MOLECULAR_WEIGHT>
134.1784

> <EXACT_MASS>
134.08439833

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.134497619712258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
0.4247885953333336

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.8131625087965177

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
38.369299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e+01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f121016f368>

HMDB0037148
     RDKit          3D
6,7-Dihydro-2-methyl-5H-cyclopenta[b]pyrazine
 20 21  0  0  0  0  0  0  0  0999 V2000
    3.2831    0.4527    0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223    0.0886    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7694   -0.9077   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   -1.2007   -1.0403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484   -0.5366   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976    0.4611    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536    0.7467    0.7937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598    1.0042    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -0.2044    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867   -0.6874   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209    1.4469    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361   -0.2496    0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3466    0.5081    1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -1.4069   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412    1.8483    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    1.2022    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934    0.0595    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -0.9430    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751   -1.7206   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2749    0.0385   -1.6717 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
  7  2  1  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  8 15  1  0
  8 16  1  0
  9 17  1  0
  9 18  1  0
 10 19  1  0
 10 20  1  0
M  END
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PDB for #<Metabolite:0x00007f121016f368>

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   4.383   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       4.924   4.383   0.000  0.00  0.00           N+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2    8                                                       
CONECT    5    6    9                                                       
CONECT    6    1    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 #<Metabolite:0x00007f121016f368>

COMPND    HMDB0037148
HETATM    1  C1  UNL     1       3.283   0.453   0.798  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.922   0.089   0.308  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.769  -0.908  -0.629  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.526  -1.201  -1.040  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.548  -0.537  -0.550  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.398   0.461   0.388  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.854   0.747   0.794  1.00  0.00           N  
HETATM    8  C6  UNL     1      -1.760   1.004   0.738  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.643  -0.204   0.417  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.987  -0.687  -0.856  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.521   1.447   0.346  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.036  -0.250   0.391  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.347   0.508   1.888  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.659  -1.407  -0.988  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.041   1.848   0.103  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.865   1.202   1.804  1.00  0.00           H  
HETATM   17  H7  UNL     1      -3.693   0.059   0.305  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.432  -0.943   1.218  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.275  -1.721  -1.118  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.275   0.039  -1.672  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    7
CONECT    3    4   14
CONECT    4    5    5
CONECT    5    6   10
CONECT    6    7    7    8
CONECT    8    9   15   16
CONECT    9   10   17   18
CONECT   10   19   20
END
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SMILES for #<Metabolite:0x00007f121016f368>

CC1=NC2=C(CCC2)N=C1
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INCHI for #<Metabolite:0x00007f121016f368>

InChI=1S/C8H10N2/c1-6-5-9-7-3-2-4-8(7)10-6/h5H,2-4H2,1H3
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SynonymsNot Available
Molecular FormulaC8H10N2
Average Mass134.1784
Monoisotopic Mass134.08439833
IUPAC Name2-methyl-5H,6H,7H-cyclopenta[b]pyrazine
Traditional Name2-methyl-5H,6H,7H-cyclopenta[b]pyrazine
CAS Registry Number23747-46-8
SMILES
CC1=NC2=C(CCC2)N=C1
InChI Identifier
InChI=1S/C8H10N2/c1-6-5-9-7-3-2-4-8(7)10-6/h5H,2-4H2,1H3
InChI KeyIMZGQUVGVWTFFY-UHFFFAOYSA-N