Hmdb loader

Showing metabocard for 2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers) (HMDB0032414)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:41 UTC
Update Date2023-02-21 17:22:06 UTC
HMDB IDHMDB0032414
Secondary Accession Numbers
  • HMDB32414
Metabolite Identification
Common Name2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers)
Description2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers), also known as ((2-furanylmethyl)thio)methyl-pyrazine or (3,5 or 6)-furfurylthio-2-methylpyrazine, belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. Based on a literature review very few articles have been published on 2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers).
Structure
Data?1677000126
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032414 (2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers))


  Mrv0541 05061306302D          

 14 15  0  0  0  0            999 V2000
    6.3235    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    5.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.5277    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  2  0  0  0  0
  8  1  1  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  4  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  2  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032414 (2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers))

HMDB0032414
     RDKit          3D
2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers)
 24 25  0  0  0  0  0  0  0  0999 V2000
   -2.2957   -2.0835   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142   -0.7547   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070    0.1025   -0.3180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302    1.3096    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973    1.6962    1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803    0.8464    1.3382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -0.3573    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -1.5345    0.9866 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849   -1.3620   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -0.0967   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828    0.0580    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330    1.3515    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    1.9460   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737    1.0560   -0.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722   -2.4170   -0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124   -2.8584   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670   -2.0038   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428    2.0181    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599    2.6785    1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354   -2.2568   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618   -1.4186   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010   -0.7264    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906    1.8279    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    2.9790   -0.5179 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  7  2  1  0
 14 10  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  9 20  1  0
  9 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
M  END
Download

3D SDF for HMDB0032414 (2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers))


  Mrv0541 05061306302D          

 14 15  0  0  0  0            999 V2000
    6.3235    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    5.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.5277    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  2  0  0  0  0
  8  1  1  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  4  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  2  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032414

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(SCC2=CC=CO2)N=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3

> <INCHI_KEY>
PFRSWMCUERVSAT-UHFFFAOYSA-N

> <FORMULA>
C10H10N2OS

> <MOLECULAR_WEIGHT>
206.264

> <EXACT_MASS>
206.051383642

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.572979615285693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(furan-2-ylmethyl)sulfanyl]-3-methylpyrazine

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.416980136333333

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.947575772621775

> <JCHEM_POLAR_SURFACE_AREA>
38.92

> <JCHEM_REFRACTIVITY>
56.614799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(furan-2-ylmethyl)sulfanyl]-3-methylpyrazine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032414 (2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers))

HMDB0032414
     RDKit          3D
2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers)
 24 25  0  0  0  0  0  0  0  0999 V2000
   -2.2957   -2.0835   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142   -0.7547   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070    0.1025   -0.3180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302    1.3096    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973    1.6962    1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803    0.8464    1.3382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -0.3573    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -1.5345    0.9866 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849   -1.3620   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -0.0967   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828    0.0580    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330    1.3515    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    1.9460   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737    1.0560   -0.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722   -2.4170   -0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124   -2.8584   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670   -2.0038   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428    2.0181    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599    2.6785    1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354   -2.2568   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618   -1.4186   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010   -0.7264    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906    1.8279    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    2.9790   -0.5179 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  7  2  1  0
 14 10  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  9 20  1  0
  9 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
M  END
Download

PDB for HMDB0032414 (2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers))

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      11.804   8.125   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.573   1.905   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.049   3.370   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.137  11.205   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.803  10.435   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.033   1.905   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.803   5.815   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.470   8.895   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.803   4.275   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.137   8.125   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      10.470  10.435   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       7.803   8.895   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       6.557   3.370   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       9.137   6.585   0.000  0.00  0.00           S+0
CONECT    1    8                                                            
CONECT    2    3    6                                                       
CONECT    3    2    9                                                       
CONECT    4    5   11                                                       
CONECT    5    4   12                                                       
CONECT    6    2   13                                                       
CONECT    7    9   14                                                       
CONECT    8    1   10   11                                                  
CONECT    9    3    7   13                                                  
CONECT   10    8   12   14                                                  
CONECT   11    4    8                                                       
CONECT   12    5   10                                                       
CONECT   13    6    9                                                       
CONECT   14    7   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
Download

3D PDB for HMDB0032414 (2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers))

COMPND    HMDB0032414
HETATM    1  C1  UNL     1      -2.296  -2.083  -0.759  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.314  -0.755  -0.114  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.307   0.102  -0.318  1.00  0.00           N  
HETATM    4  C3  UNL     1      -3.330   1.310   0.268  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.297   1.696   1.115  1.00  0.00           C  
HETATM    6  N2  UNL     1      -1.280   0.846   1.338  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.278  -0.357   0.741  1.00  0.00           C  
HETATM    8  S1  UNL     1       0.043  -1.535   0.987  1.00  0.00           S  
HETATM    9  C6  UNL     1       1.385  -1.362  -0.176  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.166  -0.097  -0.019  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.283   0.058   0.799  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.733   1.352   0.688  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.852   1.946  -0.213  1.00  0.00           C  
HETATM   14  O1  UNL     1       1.974   1.056  -0.581  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.372  -2.417  -0.851  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.812  -2.858  -0.139  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.867  -2.004  -1.777  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.143   2.018   0.106  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.360   2.679   1.564  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.035  -2.257  -0.076  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.962  -1.419  -1.223  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.701  -0.726   1.407  1.00  0.00           H  
HETATM   23  H9  UNL     1       4.591   1.828   1.188  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.934   2.979  -0.518  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   18
CONECT    5    6   19
CONECT    6    7    7
CONECT    7    8
CONECT    8    9
CONECT    9   10   20   21
CONECT   10   11   11   14
CONECT   11   12   22
CONECT   12   13   13   23
CONECT   13   14   24
END
Download

SMILES for HMDB0032414 (2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers))

CC1=C(SCC2=CC=CO2)N=CC=N1
Download

INCHI for HMDB0032414 (2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers))

InChI=1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
((2-Furanylmethyl)thio)methyl-pyrazineHMDB
((2-Furanylmethyl)thio)methylpyrazineHMDB
(3,5 Or 6)-furfurylthio-2-methylpyrazineHMDB
2-((2-Furanylmethyl)thio)-3-methyl-pyrazineHMDB
2-Furfurylthio-3-methylpyrazineHMDB
2-Methyl-3(or 5 or 6)-(furfurylthio)pyrazineHMDB
2-Methyl-3-(furfurylthio)pyrazineHMDB
Pyrazine, ((2-furanylmethyl)thio)methyl- (9ci)HMDB
2-{[(furan-2-yl)methyl]sulphanyl}-3-methylpyrazineHMDB
Chemical FormulaC10H10N2OS
Average Molecular Weight206.264
Monoisotopic Molecular Weight206.051383642
IUPAC Name2-[(furan-2-ylmethyl)sulfanyl]-3-methylpyrazine
Traditional Name2-[(furan-2-ylmethyl)sulfanyl]-3-methylpyrazine
CAS Registry Number59035-98-2
SMILES
CC1=C(SCC2=CC=CO2)N=CC=N1
InChI Identifier
InChI=1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3
InChI KeyPFRSWMCUERVSAT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassAryl thioethers
Direct ParentAryl thioethers
Alternative Parents
Substituents
  • Aryl thioether
  • Alkylarylthioether
  • Pyrazine
  • Furan
  • Heteroaromatic compound
  • Sulfenyl compound
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point314.00 to 315.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility198.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.716 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP2.16ALOGPS
logP1.42ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)0.95ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.92 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.61 m³·mol⁻¹ChemAxon
Polarizability21.57 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.39131661259
DarkChem[M-H]-141.3231661259
DeepCCS[M+H]+139.37430932474
DeepCCS[M-H]-135.54730932474
DeepCCS[M-2H]-173.02530932474
DeepCCS[M+Na]+148.56430932474
AllCCS[M+H]+143.532859911
AllCCS[M+H-H2O]+139.232859911
AllCCS[M+NH4]+147.632859911
AllCCS[M+Na]+148.732859911
AllCCS[M-H]-145.732859911
AllCCS[M+Na-2H]-146.032859911
AllCCS[M+HCOO]-146.432859911

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, 2022.3.8 minutes32390414
Predicted by Siyang on May 30, 202213.2628 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.23 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid26.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1318.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid447.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid174.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid276.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid126.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid388.7 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 Acid588.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)126.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1137.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid211.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1132.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid328.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid370.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate437.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA483.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water64.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers)CC1=C(SCC2=CC=CO2)N=CC=N12172.6Standard polar33892256
2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers)CC1=C(SCC2=CC=CO2)N=CC=N11591.8Standard non polar33892256
2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers)CC1=C(SCC2=CC=CO2)N=CC=N11620.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers) GC-MS (Non-derivatized) - 70eV, Positivesplash10-053r-9320000000-13be780d68bf90b057602017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers) GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers) 10V, Positive-QTOFsplash10-0a4i-0590000000-6662336db8eaa2a90ed32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers) 20V, Positive-QTOFsplash10-0a4i-4790000000-56575fb577b442f6432b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers) 40V, Positive-QTOFsplash10-00bd-9400000000-94b9fcfe544e308a17082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers) 10V, Negative-QTOFsplash10-0a4i-0190000000-af1562dd9ec57cb19d662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers) 20V, Negative-QTOFsplash10-0536-9240000000-9227d9878874f7b7e1662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers) 40V, Negative-QTOFsplash10-0006-9000000000-66a8ee4041d95dc456752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers) 10V, Negative-QTOFsplash10-0a4i-0090000000-b4e97b8b7a11063c39f02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers) 20V, Negative-QTOFsplash10-0006-9100000000-e2ccc94bd7944963956f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers) 40V, Negative-QTOFsplash10-0006-9100000000-889a7fe28fca893c65572021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers) 10V, Positive-QTOFsplash10-0a4l-4390000000-16936db817cd0274baa22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers) 20V, Positive-QTOFsplash10-001l-9010000000-5576a27cb7871d7317222021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers) 40V, Positive-QTOFsplash10-0f8c-9200000000-92ea47606268f55003232021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009854
KNApSAcK IDNot Available
Chemspider ID91252
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101003
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1464251
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .