Hmdb loader

Showing metabocard for 3,5- and 3,6-Dimethyl-2-isobutylpyrazine (HMDB0303221)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:18:00 UTC
Update Date2021-09-24 00:18:00 UTC
HMDB IDHMDB0303221
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,5- and 3,6-Dimethyl-2-isobutylpyrazine
Description3,5-dimethyl-2-(2-methylpropyl)pyrazine 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. Based on a literature review very few articles have been published on 3,5-dimethyl-2-(2-methylpropyl)pyrazine.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303221 (3,5- and 3,6-Dimethyl-2-isobutylpyrazine)


  Mrv1533007151515362D          

 12 12  0  0  0  0            999 V2000
   -0.0000   -2.4750    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    2.0625    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
    0.7145   -1.2375    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   -1.6500    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
    0.0000    0.0000    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
    1.4289   -0.0000    0.0000 N   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
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303221 (3,5- and 3,6-Dimethyl-2-isobutylpyrazine)

HMDB0303221
     RDKit          3D
3,5- and 3,6-Dimethyl-2-isobutylpyrazine
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.9744    0.9161   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001    0.4809   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273    0.9909   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641    0.6213   -0.7228 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124   -0.2445    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260   -0.7019    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490   -0.1228   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797    1.3865    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -0.4736   -1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904   -0.7522    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -1.7302    2.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601   -0.3892    0.6612 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917    2.0110   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    0.3618   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953    0.7949   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387    1.6975   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833   -0.4433    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -1.8102    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981   -0.4883    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680    1.8950   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419    1.7652    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987    1.7093    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5365   -0.3505   -1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    0.3023   -2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889   -1.4970   -1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400   -2.2426    2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -2.5005    1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750   -1.1863    3.0057 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
  7  8  1  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
M  END
Download

3D SDF for HMDB0303221 (3,5- and 3,6-Dimethyl-2-isobutylpyrazine)


  Mrv1533007151515362D          

 12 12  0  0  0  0            999 V2000
   -0.0000   -2.4750    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    2.0625    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
    0.7145   -1.2375    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   -1.6500    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
    0.0000    0.0000    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
    1.4289   -0.0000    0.0000 N   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
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303221

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC1=C(C)N=C(C)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2/c1-7(2)5-10-9(4)12-8(3)6-11-10/h6-7H,5H2,1-4H3

> <INCHI_KEY>
PBBZXNLEMPGGCH-UHFFFAOYSA-N

> <FORMULA>
C10H16N2

> <MOLECULAR_WEIGHT>
164.252

> <EXACT_MASS>
164.131348523

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.7234949256149

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dimethyl-2-(2-methylpropyl)pyrazine

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
1.3641350773333336

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.996140108688834

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
49.295199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dimethyl-2-(2-methylpropyl)pyrazine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303221 (3,5- and 3,6-Dimethyl-2-isobutylpyrazine)

HMDB0303221
     RDKit          3D
3,5- and 3,6-Dimethyl-2-isobutylpyrazine
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.9744    0.9161   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001    0.4809   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273    0.9909   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641    0.6213   -0.7228 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124   -0.2445    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260   -0.7019    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490   -0.1228   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797    1.3865    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -0.4736   -1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904   -0.7522    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -1.7302    2.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601   -0.3892    0.6612 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917    2.0110   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    0.3618   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953    0.7949   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387    1.6975   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833   -0.4433    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -1.8102    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981   -0.4883    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680    1.8950   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419    1.7652    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987    1.7093    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5365   -0.3505   -1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    0.3023   -2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889   -1.4970   -1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400   -2.2426    2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -2.5005    1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750   -1.1863    3.0057 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
  7  8  1  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
M  END
Download

PDB for HMDB0303221 (3,5- and 3,6-Dimethyl-2-isobutylpyrazine)

HEADER    PROTEIN                                 15-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUL-15         0                                  
HETATM    1  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    9                                                            
CONECT    5    7   10                                                       
CONECT    6    8   11                                                       
CONECT    7    1    2    5                                                  
CONECT    8    3    6   12                                                  
CONECT    9    4   10   12                                                  
CONECT   10    5    9   11                                                  
CONECT   11    6   10                                                       
CONECT   12    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0303221 (3,5- and 3,6-Dimethyl-2-isobutylpyrazine)

COMPND    HMDB0303221
HETATM    1  C1  UNL     1       3.974   0.916  -0.704  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.600   0.481  -0.330  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.527   0.991  -1.030  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.264   0.621  -0.723  1.00  0.00           N  
HETATM    5  C4  UNL     1       0.012  -0.244   0.263  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.326  -0.702   0.665  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.449  -0.123  -0.118  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.480   1.387   0.002  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.468  -0.474  -1.565  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.090  -0.752   0.960  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.897  -1.730   2.083  1.00  0.00           C  
HETATM   12  N2  UNL     1       2.360  -0.389   0.661  1.00  0.00           N  
HETATM   13  H1  UNL     1       4.092   2.011  -0.496  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.754   0.362  -0.187  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.095   0.795  -1.786  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.739   1.698  -1.834  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.483  -0.443   1.733  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.333  -1.810   0.616  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.398  -0.488   0.333  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.268   1.895  -0.958  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.442   1.765   0.399  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.699   1.709   0.713  1.00  0.00           H  
HETATM   23  H11 UNL     1      -3.536  -0.350  -1.913  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.902   0.302  -2.123  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.189  -1.497  -1.803  1.00  0.00           H  
HETATM   26  H14 UNL     1       1.840  -2.243   2.305  1.00  0.00           H  
HETATM   27  H15 UNL     1       0.152  -2.501   1.831  1.00  0.00           H  
HETATM   28  H16 UNL     1       0.575  -1.186   3.006  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3   12
CONECT    3    4   16
CONECT    4    5    5
CONECT    5    6   10
CONECT    6    7   17   18
CONECT    7    8    9   19
CONECT    8   20   21   22
CONECT    9   23   24   25
CONECT   10   11   12   12
CONECT   11   26   27   28
END
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SMILES for HMDB0303221 (3,5- and 3,6-Dimethyl-2-isobutylpyrazine)

CC(C)CC1=C(C)N=C(C)C=N1
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INCHI for HMDB0303221 (3,5- and 3,6-Dimethyl-2-isobutylpyrazine)

InChI=1S/C10H16N2/c1-7(2)5-10-9(4)12-8(3)6-11-10/h6-7H,5H2,1-4H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H16N2
Average Molecular Weight164.252
Monoisotopic Molecular Weight164.131348523
IUPAC Name3,5-dimethyl-2-(2-methylpropyl)pyrazine
Traditional Name3,5-dimethyl-2-(2-methylpropyl)pyrazine
CAS Registry NumberNot Available
SMILES
CC(C)CC1=C(C)N=C(C)C=N1
InChI Identifier
InChI=1S/C10H16N2/c1-7(2)5-10-9(4)12-8(3)6-11-10/h6-7H,5H2,1-4H3
InChI KeyPBBZXNLEMPGGCH-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 heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.46ALOGPS
logP1.36ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.3 m³·mol⁻¹ChemAxon
Polarizability19.72 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+135.64632859911
AllCCS[M+H-H2O]+131.35332859911
AllCCS[M+Na]+140.79932859911
AllCCS[M+NH4]+139.64632859911
AllCCS[M-H]-141.02632859911
AllCCS[M+Na-2H]-142.3932859911
AllCCS[M+HCOO]-143.96532859911
DeepCCS[M+H]+142.79430932474
DeepCCS[M-H]-138.96630932474
DeepCCS[M-2H]-176.45730932474
DeepCCS[M+Na]+152.05230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5- and 3,6-Dimethyl-2-isobutylpyrazine 10V, Positive-QTOFsplash10-014i-0900000000-2016a4700f78281c9e402016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5- and 3,6-Dimethyl-2-isobutylpyrazine 20V, Positive-QTOFsplash10-014i-1900000000-4806e379331ad5ea39eb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5- and 3,6-Dimethyl-2-isobutylpyrazine 40V, Positive-QTOFsplash10-0a4l-9200000000-4785d69e4bce8c2cb2b32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5- and 3,6-Dimethyl-2-isobutylpyrazine 10V, Negative-QTOFsplash10-03di-0900000000-8108d70b795730a775e02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5- and 3,6-Dimethyl-2-isobutylpyrazine 20V, Negative-QTOFsplash10-03di-0900000000-f86d42a1e8b02722f3ef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5- and 3,6-Dimethyl-2-isobutylpyrazine 40V, Negative-QTOFsplash10-0a4j-6900000000-76a22a1a38e0b200d6062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5- and 3,6-Dimethyl-2-isobutylpyrazine 10V, Positive-QTOFsplash10-014i-0900000000-fec320d516fa7521900b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5- and 3,6-Dimethyl-2-isobutylpyrazine 20V, Positive-QTOFsplash10-07or-3900000000-1ba80e10b6172f7f90892021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5- and 3,6-Dimethyl-2-isobutylpyrazine 40V, Positive-QTOFsplash10-014l-9200000000-da0f4ea1f9576fadac202021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5- and 3,6-Dimethyl-2-isobutylpyrazine 10V, Negative-QTOFsplash10-03di-0900000000-bc52f4132052bb2413682021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5- and 3,6-Dimethyl-2-isobutylpyrazine 20V, Negative-QTOFsplash10-03di-1900000000-6fb8b923dfcf324fdc912021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5- and 3,6-Dimethyl-2-isobutylpyrazine 40V, Negative-QTOFsplash10-066r-9800000000-82b8f3261afb9a13acb42021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB009317
KNApSAcK IDNot Available
Chemspider ID503103
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available