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Showing metabocard for 3-methoxy-2,5-dimethylpyrazine (HMDB0303852)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:08:22 UTC
Update Date2021-09-24 05:08:22 UTC
HMDB IDHMDB0303852
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-methoxy-2,5-dimethylpyrazine
Description3-methoxy-2,5-dimethylpyrazine belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring. Based on a literature review very few articles have been published on 3-methoxy-2,5-dimethylpyrazine.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303852 (3-methoxy-2,5-dimethylpyrazine)


  Mrv1533007131513582D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.0625    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    0.0000    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
    0.7145    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    0.0000    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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  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  3  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303852 (3-methoxy-2,5-dimethylpyrazine)

HMDB0303852
     RDKit          3D
3-methoxy-2,5-dimethylpyrazine
 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.9847    2.0163   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734    0.6203   -0.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123   -0.0007   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    0.7122   -0.2513 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405    0.1731   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829    0.9977   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095   -1.1894    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033   -1.9276    0.1519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098   -1.3580    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675   -2.1407    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045    2.5860    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404    2.2399   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088    2.3535   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589    1.8523    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952    1.3717   -1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    0.3467   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987   -1.6291    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881   -1.6662    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175   -2.1940   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -3.1639    0.6020 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
M  END
Download

3D SDF for HMDB0303852 (3-methoxy-2,5-dimethylpyrazine)


  Mrv1533007131513582D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.0625    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    0.0000    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
    0.7145    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    0.0000    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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  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  3  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303852

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C)N=CC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2O/c1-5-4-8-6(2)7(9-5)10-3/h4H,1-3H3

> <INCHI_KEY>
QYRGVELVPYDICQ-UHFFFAOYSA-N

> <FORMULA>
C7H10N2O

> <MOLECULAR_WEIGHT>
138.17

> <EXACT_MASS>
138.07931295

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.78667520512125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methoxy-2,5-dimethylpyrazine

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
0.23742756433333334

> <ALOGPS_LOGS>
-0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.1796084474177768

> <JCHEM_POLAR_SURFACE_AREA>
35.010000000000005

> <JCHEM_REFRACTIVITY>
37.7039

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methoxy-2,5-dimethylpyrazine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303852 (3-methoxy-2,5-dimethylpyrazine)

HMDB0303852
     RDKit          3D
3-methoxy-2,5-dimethylpyrazine
 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.9847    2.0163   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734    0.6203   -0.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123   -0.0007   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    0.7122   -0.2513 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405    0.1731   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829    0.9977   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095   -1.1894    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033   -1.9276    0.1519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098   -1.3580    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675   -2.1407    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045    2.5860    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404    2.2399   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088    2.3535   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589    1.8523    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952    1.3717   -1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    0.3467   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987   -1.6291    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881   -1.6662    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175   -2.1940   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -3.1639    0.6020 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
M  END
Download

PDB for HMDB0303852 (3-methoxy-2,5-dimethylpyrazine)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       1.334   3.850   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      -2.667   0.000   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3   10                                                            
CONECT    4    5    8                                                       
CONECT    5    1    4    9                                                  
CONECT    6    2    7    8                                                  
CONECT    7    6    9   10                                                  
CONECT    8    4    6                                                       
CONECT    9    5    7                                                       
CONECT   10    3    7                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0303852 (3-methoxy-2,5-dimethylpyrazine)

COMPND    HMDB0303852
HETATM    1  C1  UNL     1      -1.985   2.016  -0.434  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.973   0.620  -0.220  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.712  -0.001  -0.134  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.431   0.712  -0.251  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.641   0.173  -0.177  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.883   0.998  -0.313  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.710  -1.189   0.031  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.603  -1.928   0.152  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.610  -1.358   0.073  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.867  -2.141   0.202  1.00  0.00           C  
HETATM   11  H1  UNL     1      -1.805   2.586   0.519  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.140   2.240  -1.119  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.909   2.353  -0.940  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.859   1.852   0.396  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.995   1.372  -1.369  1.00  0.00           H  
HETATM   16  H6  UNL     1       3.759   0.347  -0.096  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.699  -1.629   0.091  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.588  -1.666   0.899  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.318  -2.194  -0.817  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.672  -3.164   0.602  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5
CONECT    5    6    7    7
CONECT    6   14   15   16
CONECT    7    8   17
CONECT    8    9    9
CONECT    9   10
CONECT   10   18   19   20
END
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SMILES for HMDB0303852 (3-methoxy-2,5-dimethylpyrazine)

COC1=C(C)N=CC(C)=N1
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INCHI for HMDB0303852 (3-methoxy-2,5-dimethylpyrazine)

InChI=1S/C7H10N2O/c1-5-4-8-6(2)7(9-5)10-3/h4H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,5-Dimethyl-3-methoxypyrazineMeSH
DMMP CompoundMeSH
Chemical FormulaC7H10N2O
Average Molecular Weight138.17
Monoisotopic Molecular Weight138.07931295
IUPAC Name3-methoxy-2,5-dimethylpyrazine
Traditional Name3-methoxy-2,5-dimethylpyrazine
CAS Registry NumberNot Available
SMILES
COC1=C(C)N=CC(C)=N1
InChI Identifier
InChI=1S/C7H10N2O/c1-5-4-8-6(2)7(9-5)10-3/h4H,1-3H3
InChI KeyQYRGVELVPYDICQ-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
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
logP1.28ALOGPS
logP0.24ChemAxon
logS-0.14ALOGPS
pKa (Strongest Basic)1.18ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.01 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.7 m³·mol⁻¹ChemAxon
Polarizability14.79 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
AllCCS[M+H]+129.89432859911
AllCCS[M+H-H2O]+125.32932859911
AllCCS[M+Na]+135.38232859911
AllCCS[M+NH4]+134.15332859911
AllCCS[M-H]-128.59432859911
AllCCS[M+Na-2H]-130.51932859911
AllCCS[M+HCOO]-132.68332859911
DeepCCS[M+H]+131.52330932474
DeepCCS[M-H]-127.69330932474
DeepCCS[M-2H]-164.97430932474
DeepCCS[M+Na]+140.36730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-methoxy-2,5-dimethylpyrazine 10V, Positive-QTOFsplash10-000i-0900000000-572da619ab45c862b5bc2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-methoxy-2,5-dimethylpyrazine 20V, Positive-QTOFsplash10-000i-0900000000-69b2d41a4bf6c2dd67762019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-methoxy-2,5-dimethylpyrazine 40V, Positive-QTOFsplash10-0udi-9000000000-64bd04b38559aa48e5082019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-methoxy-2,5-dimethylpyrazine 10V, Negative-QTOFsplash10-000i-0900000000-784b99df8ffbdbf9fef32019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-methoxy-2,5-dimethylpyrazine 20V, Negative-QTOFsplash10-0a4i-9300000000-374fa1aceb10d03ae9bf2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-methoxy-2,5-dimethylpyrazine 40V, Negative-QTOFsplash10-00kf-9000000000-01f6d30c8a0f837351422019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-methoxy-2,5-dimethylpyrazine 10V, Positive-QTOFsplash10-000i-0900000000-7c29b4f6562eaafb31d02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-methoxy-2,5-dimethylpyrazine 20V, Positive-QTOFsplash10-000l-8900000000-13dd9311127ce1c1e61c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-methoxy-2,5-dimethylpyrazine 40V, Positive-QTOFsplash10-0udl-9000000000-6401a2f361778125c3e72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-methoxy-2,5-dimethylpyrazine 10V, Negative-QTOFsplash10-000i-0900000000-bf618e0cda7bbb6587ee2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-methoxy-2,5-dimethylpyrazine 20V, Negative-QTOFsplash10-000i-6900000000-7ac58302259e01fababc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-methoxy-2,5-dimethylpyrazine 40V, Negative-QTOFsplash10-052f-9100000000-ccd0a3a47c2de569ce572021-10-21Wishart 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 IDFDB029668
KNApSAcK IDNot Available
Chemspider ID509999
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound586728
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