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Showing metabocard for 2-Isopropyl-3-methoxypyrazine (HMDB0040340)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:52:16 UTC
Update Date2023-02-21 17:28:11 UTC
HMDB IDHMDB0040340
Secondary Accession Numbers
  • HMDB40340
Metabolite Identification
Common Name2-Isopropyl-3-methoxypyrazine
Description2-Isopropyl-3-methoxypyrazine belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring. 2-Isopropyl-3-methoxypyrazine is a beany, earthy, and pea tasting compound. 2-Isopropyl-3-methoxypyrazine has been detected, but not quantified in, several different foods, such as orange bell peppers (Capsicum annuum), red bell peppers (Capsicum annuum), green bell peppers (Capsicum annuum), peppers (Capsicum annuum), and fishes. This could make 2-isopropyl-3-methoxypyrazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Isopropyl-3-methoxypyrazine.
Structure
Data?1677000490
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040340 (2-Isopropyl-3-methoxypyrazine)


  Mrv0541 02231215422D          

 11 11  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   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    0.0000    0.0000 N   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    0.0000    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
    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
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3D MOL for HMDB0040340 (2-Isopropyl-3-methoxypyrazine)

HMDB0040340
     RDKit          3D
2-Isopropyl-3-methoxypyrazine
 23 23  0  0  0  0  0  0  0  0999 V2000
    1.8408   -2.1629    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239   -1.3591    0.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853   -0.0204    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179    0.5581    0.0921 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244    1.8587   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401    2.6412   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468    2.0637   -0.5528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033    0.7662   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5531    0.1699   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -0.7257   -1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508   -0.1578    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098   -3.0101   -0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -1.5449    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881   -2.5227    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402    2.2823   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    3.6716   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321    1.1210   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245   -1.2602   -1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -1.5128   -1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088   -0.2361   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098    0.6200    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033   -1.1102    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791   -0.1297    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  6 16  1  0
  9 17  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
M  END
Download

3D SDF for HMDB0040340 (2-Isopropyl-3-methoxypyrazine)


  Mrv0541 02231215422D          

 11 11  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   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    0.0000    0.0000 N   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    0.0000    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
    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040340

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=NC=CN=C1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3

> <INCHI_KEY>
NTOPKICPEQUPPH-UHFFFAOYSA-N

> <FORMULA>
C8H12N2O

> <MOLECULAR_WEIGHT>
152.1937

> <EXACT_MASS>
152.094963016

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.409760942094714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxy-3-(propan-2-yl)pyrazine

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.3495795206666665

> <ALOGPS_LOGS>
-0.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.8790385602220102

> <JCHEM_POLAR_SURFACE_AREA>
35.010000000000005

> <JCHEM_REFRACTIVITY>
42.31379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-3-isopropylpyrazine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040340 (2-Isopropyl-3-methoxypyrazine)

HMDB0040340
     RDKit          3D
2-Isopropyl-3-methoxypyrazine
 23 23  0  0  0  0  0  0  0  0999 V2000
    1.8408   -2.1629    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239   -1.3591    0.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853   -0.0204    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179    0.5581    0.0921 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244    1.8587   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401    2.6412   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468    2.0637   -0.5528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033    0.7662   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5531    0.1699   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -0.7257   -1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508   -0.1578    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098   -3.0101   -0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -1.5449    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881   -2.5227    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402    2.2823   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    3.6716   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321    1.1210   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245   -1.2602   -1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -1.5128   -1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088   -0.2361   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098    0.6200    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033   -1.1102    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791   -0.1297    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  6 16  1  0
  9 17  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0040340 (2-Isopropyl-3-methoxypyrazine)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0040340 (2-Isopropyl-3-methoxypyrazine)

COMPND    HMDB0040340
HETATM    1  C1  UNL     1       1.841  -2.163   0.647  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.724  -1.359   0.333  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.885  -0.020   0.059  1.00  0.00           C  
HETATM    4  N1  UNL     1       2.118   0.558   0.092  1.00  0.00           N  
HETATM    5  C3  UNL     1       2.324   1.859  -0.183  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.240   2.641  -0.525  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.047   2.064  -0.553  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.203   0.766  -0.276  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.553   0.170  -0.171  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.888  -0.726  -1.318  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.051  -0.158   1.177  1.00  0.00           C  
HETATM   12  H1  UNL     1       1.910  -3.010  -0.116  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.769  -1.545   0.459  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.888  -2.523   1.678  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.340   2.282  -0.128  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.452   3.672  -0.744  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.232   1.121  -0.461  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.825  -1.260  -1.049  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.085  -1.513  -1.470  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.009  -0.236  -2.275  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.810   0.620   1.555  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.603  -1.110   1.266  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.279  -0.130   2.002  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5
CONECT    5    6    6   15
CONECT    6    7   16
CONECT    7    8    8
CONECT    8    9
CONECT    9   10   11   17
CONECT   10   18   19   20
CONECT   11   21   22   23
END
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SMILES for HMDB0040340 (2-Isopropyl-3-methoxypyrazine)

COC1=NC=CN=C1C(C)C
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INCHI for HMDB0040340 (2-Isopropyl-3-methoxypyrazine)

InChI=1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Isopropyl-2-methoxypyrazineHMDB, MeSH
2-Methoxy-3-isopropylpyrazineMeSH, HMDB
2-Isopropyl-3-methoxypyrazineMeSH
Chemical FormulaC8H12N2O
Average Molecular Weight152.1937
Monoisotopic Molecular Weight152.094963016
IUPAC Name2-methoxy-3-(propan-2-yl)pyrazine
Traditional Name2-methoxy-3-isopropylpyrazine
CAS Registry Number25773-40-4
SMILES
COC1=NC=CN=C1C(C)C
InChI Identifier
InChI=1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3
InChI KeyNTOPKICPEQUPPH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrazines
Direct ParentMethoxypyrazines
Alternative Parents
Substituents
  • Methoxypyrazine
  • Alkyl aryl ether
  • Heteroaromatic compound
  • Azacycle
  • Ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point120.00 to 125.00 °C. @ 20.00 mm HgThe Good Scents Company Information System
Water Solubility698.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.414 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility61.4 g/LALOGPS
logP2.08ALOGPS
logP1.35ChemAxon
logS-0.39ALOGPS
pKa (Strongest Basic)0.88ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.01 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.31 m³·mol⁻¹ChemAxon
Polarizability16.41 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+133.17631661259
DarkChem[M-H]-132.19631661259
DeepCCS[M+H]+139.24430932474
DeepCCS[M-H]-136.47630932474
DeepCCS[M-2H]-172.49330932474
DeepCCS[M+Na]+148.03130932474
AllCCS[M+H]+132.532859911
AllCCS[M+H-H2O]+128.132859911
AllCCS[M+NH4]+136.732859911
AllCCS[M+Na]+137.932859911
AllCCS[M-H]-132.832859911
AllCCS[M+Na-2H]-134.432859911
AllCCS[M+HCOO]-136.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.1 minutes32390414
Predicted by Siyang on May 30, 202214.0882 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.15 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid28.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1777.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid486.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid188.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid331.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid149.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid475.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid583.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)116.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1158.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid283.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1177.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid396.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid351.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate413.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA520.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water39.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Isopropyl-3-methoxypyrazineCOC1=NC=CN=C1C(C)C1413.1Standard polar33892256
2-Isopropyl-3-methoxypyrazineCOC1=NC=CN=C1C(C)C1062.5Standard non polar33892256
2-Isopropyl-3-methoxypyrazineCOC1=NC=CN=C1C(C)C1105.2Semi standard non polar33892256
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 IDDB01760
Phenol Explorer Compound IDNot Available
FooDB IDFDB020065
KNApSAcK IDNot Available
Chemspider ID30649
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIsopropyl methoxy pyrazine
METLIN IDNot Available
PubChem Compound33166
PDB IDIPZ
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1107761
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.. .