Showing metabocard for 2-Methyl-5-isopropylpyrazine (MMDBc0033473)

Plant
Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:50:08 UTC
Update Date2022-08-31 22:36:18 UTC
Metabolite IDMMDBc0033473
Metabolite Identification
Common Name2-Methyl-5-isopropylpyrazine
Description
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560bdeef68d0>


  Mrv0541 05061309362D          

 10 10  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000560bdeef68d0>

HMDB0037151
     RDKit          3D
2-Isopropyl-5-methylpyrazine
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.7989    0.2448    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    0.1889    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522    0.5464    1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    0.4562    0.9212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    0.0343   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   -0.0646   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    1.2299   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393   -1.1746    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -0.3221   -1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.2314   -0.9955 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1539   -0.7613    0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1126    0.9814    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.4696   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427    0.8866    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332   -0.4331   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523    2.0734   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793    1.0529    0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140    1.4740   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -1.1536    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -2.1647   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204   -0.9788    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -0.6715   -2.2324 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  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
M  END
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3D SDF for #<Metabolite:0x0000560bdeef68d0>


  Mrv0541 05061309362D          

 10 10  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033473

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)C1=NC=C(C)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2/c1-6(2)8-5-9-7(3)4-10-8/h4-6H,1-3H3

> <INCHI_KEY>
PGTQKVQDZHXLOP-UHFFFAOYSA-N

> <FORMULA>
C8H12N2

> <MOLECULAR_WEIGHT>
136.1943

> <EXACT_MASS>
136.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.822816398144642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-5-(propan-2-yl)pyrazine

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.0441634253333336

> <ALOGPS_LOGS>
-0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.3841771338878595

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
40.1286

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isopropyl-5-methylpyrazine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x0000560bdeef68d0>

HMDB0037151
     RDKit          3D
2-Isopropyl-5-methylpyrazine
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.7989    0.2448    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    0.1889    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522    0.5464    1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    0.4562    0.9212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    0.0343   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   -0.0646   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    1.2299   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393   -1.1746    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -0.3221   -1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.2314   -0.9955 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1539   -0.7613    0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1126    0.9814    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.4696   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427    0.8866    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332   -0.4331   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523    2.0734   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793    1.0529    0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140    1.4740   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -1.1536    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -2.1647   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204   -0.9788    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -0.6715   -2.2324 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  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
M  END
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PDB for #<Metabolite:0x0000560bdeef68d0>

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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    7   10                                                       
CONECT    5    8    9                                                       
CONECT    6    1    2    8                                                  
CONECT    7    3    4    9                                                  
CONECT    8    5    6   10                                                  
CONECT    9    5    7                                                       
CONECT   10    4    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for #<Metabolite:0x0000560bdeef68d0>

COMPND    HMDB0037151
HETATM    1  C1  UNL     1       3.799   0.245   0.344  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.333   0.189   0.182  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.452   0.546   1.178  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.137   0.456   0.921  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.351   0.034  -0.261  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.797  -0.065  -0.542  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.531   1.230  -0.283  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.339  -1.175   0.366  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.537  -0.322  -1.254  1.00  0.00           C  
HETATM   10  N2  UNL     1       1.841  -0.231  -0.996  1.00  0.00           N  
HETATM   11  H1  UNL     1       4.154  -0.761   0.641  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.113   0.981   1.111  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.248   0.470  -0.637  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.843   0.887   2.131  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.933  -0.433  -1.573  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.852   2.073  -0.051  1.00  0.00           H  
HETATM   17  H7  UNL     1      -3.279   1.053   0.520  1.00  0.00           H  
HETATM   18  H8  UNL     1      -3.114   1.474  -1.196  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.784  -1.154   1.306  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.221  -2.165  -0.150  1.00  0.00           H  
HETATM   21  H11 UNL     1      -3.420  -0.979   0.475  1.00  0.00           H  
HETATM   22  H12 UNL     1       0.166  -0.672  -2.232  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   10
CONECT    3    4   14
CONECT    4    5    5
CONECT    5    6    9
CONECT    6    7    8   15
CONECT    7   16   17   18
CONECT    8   19   20   21
CONECT    9   10   10   22
END
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SMILES for #<Metabolite:0x0000560bdeef68d0>

CC(C)C1=NC=C(C)N=C1
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INCHI for #<Metabolite:0x0000560bdeef68d0>

InChI=1S/C8H12N2/c1-6(2)8-5-9-7(3)4-10-8/h4-6H,1-3H3
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SynonymsNot Available
Molecular FormulaC8H12N2
Average Mass136.1943
Monoisotopic Mass136.100048394
IUPAC Name2-methyl-5-(propan-2-yl)pyrazine
Traditional Name2-isopropyl-5-methylpyrazine
CAS Registry Number13925-05-8
SMILES
CC(C)C1=NC=C(C)N=C1
InChI Identifier
InChI=1S/C8H12N2/c1-6(2)8-5-9-7(3)4-10-8/h4-6H,1-3H3
InChI KeyPGTQKVQDZHXLOP-UHFFFAOYSA-N