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Showing metabocard for 2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers) (HMDB0032384)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:31 UTC
Update Date2023-02-21 17:22:01 UTC
HMDB IDHMDB0032384
Secondary Accession Numbers
  • HMDB32384
Metabolite Identification
Common Name2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers)
Description2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers) 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. 2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers) is an almond, meat, and nutty tasting compound. 2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers) has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2-methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture OF isomers) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers).
Structure
Data?1677000121
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032384 (2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers))


  Mrv0541 05061311512D          

  9  9  0  0  0  0            999 V2000
   -0.7145    1.2375    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
    0.7145   -0.4125    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
    0.0000    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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for HMDB0032384 (2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers))

HMDB0032384
     RDKit          3D
2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers)
 17 17  0  0  0  0  0  0  0  0999 V2000
    3.0386   -0.6187   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676    0.6299    0.0228 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211   -0.0716   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313   -1.3677   -0.1540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860   -1.8757   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -1.0197   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    0.3146    0.0782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547    0.7843    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468    2.2466    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268   -0.9275   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -1.5028    0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930   -0.1812    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973   -2.9259   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924   -1.3693   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994    2.4757   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    2.5654    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    2.8435   -0.4115 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
  8  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  6 14  1  0
  9 15  1  0
  9 16  1  0
  9 17  1  0
M  END
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3D SDF for HMDB0032384 (2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers))


  Mrv0541 05061311512D          

  9  9  0  0  0  0            999 V2000
   -0.7145    1.2375    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
    0.7145   -0.4125    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
    0.0000    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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032384

> <DATABASE_NAME>
hmdb

> <SMILES>
CSC1=C(C)N=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3

> <INCHI_KEY>
PPPFFGVGWFKTHX-UHFFFAOYSA-N

> <FORMULA>
C6H8N2S

> <MOLECULAR_WEIGHT>
140.206

> <EXACT_MASS>
140.040818956

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.617846806004303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-3-(methylsulfanyl)pyrazine

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
0.8919457993333332

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.9834232941861372

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
39.4081

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-(methylsulfanyl)pyrazine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032384 (2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers))

HMDB0032384
     RDKit          3D
2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers)
 17 17  0  0  0  0  0  0  0  0999 V2000
    3.0386   -0.6187   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676    0.6299    0.0228 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211   -0.0716   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313   -1.3677   -0.1540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860   -1.8757   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -1.0197   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    0.3146    0.0782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547    0.7843    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468    2.2466    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268   -0.9275   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -1.5028    0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930   -0.1812    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973   -2.9259   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924   -1.3693   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994    2.4757   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    2.5654    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    2.8435   -0.4115 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
  8  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  6 14  1  0
  9 15  1  0
  9 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0032384 (2-Methyl-(3 or 5 or 6)-(methylthio)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      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    9                                                            
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    1    6    7                                                  
CONECT    6    5    8    9                                                  
CONECT    7    3    5                                                       
CONECT    8    4    6                                                       
CONECT    9    2    6                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0032384 (2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers))

COMPND    HMDB0032384
HETATM    1  C1  UNL     1       3.039  -0.619  -0.143  1.00  0.00           C  
HETATM    2  S1  UNL     1       1.768   0.630   0.023  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.121  -0.072  -0.017  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.131  -1.368  -0.154  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.386  -1.876  -0.181  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.461  -1.020  -0.063  1.00  0.00           C  
HETATM    7  N2  UNL     1      -2.215   0.315   0.078  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.955   0.784   0.101  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.747   2.247   0.257  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.227  -0.928  -1.194  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.833  -1.503   0.493  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.993  -0.181   0.270  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.597  -2.926  -0.292  1.00  0.00           H  
HETATM   14  H5  UNL     1      -3.492  -1.369  -0.078  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.299   2.476  -0.014  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.884   2.565   1.326  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.411   2.844  -0.412  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5
CONECT    5    6    6   13
CONECT    6    7   14
CONECT    7    8    8
CONECT    8    9
CONECT    9   15   16   17
END
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SMILES for HMDB0032384 (2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers))

CSC1=C(C)N=CC=N1
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INCHI for HMDB0032384 (2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers))

InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Methyl-3-methylsulfanyl-pyrazineHMDB
2-Methyl-3-(methylsulphanyl)pyrazineGenerator
Chemical FormulaC6H8N2S
Average Molecular Weight140.206
Monoisotopic Molecular Weight140.040818956
IUPAC Name2-methyl-3-(methylsulfanyl)pyrazine
Traditional Name2-methyl-3-(methylsulfanyl)pyrazine
CAS Registry Number67952-65-2
SMILES
CSC1=C(C)N=CC=N1
InChI Identifier
InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3
InChI KeyPPPFFGVGWFKTHX-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
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological location
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
Water Solubility18.4 g/LALOGPS
logP1.42ALOGPS
logP0.89ChemAxon
logS-0.88ALOGPS
pKa (Strongest Basic)0.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.41 m³·mol⁻¹ChemAxon
Polarizability14.62 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]+127.22831661259
DarkChem[M-H]-125.01531661259
DeepCCS[M+H]+127.3430932474
DeepCCS[M-H]-123.93530932474
DeepCCS[M-2H]-160.91130932474
DeepCCS[M+Na]+135.93530932474
AllCCS[M+H]+128.332859911
AllCCS[M+H-H2O]+123.732859911
AllCCS[M+NH4]+132.632859911
AllCCS[M+Na]+133.932859911
AllCCS[M-H]-129.032859911
AllCCS[M+Na-2H]-131.332859911
AllCCS[M+HCOO]-133.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers)CSC1=C(C)N=CC=N11573.1Standard polar33892256
2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers)CSC1=C(C)N=CC=N11138.0Standard non polar33892256
2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers)CSC1=C(C)N=CC=N11175.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers) GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9700000000-fcb7c31349a9bc8e0c062017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-(3 or 5 or 6)-(methylthio)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)-(methylthio)pyrazine (mixture of isomers) 10V, Positive-QTOFsplash10-0006-0900000000-101ae96b364ca9f34bf32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers) 20V, Positive-QTOFsplash10-0006-2900000000-5c12e4c245d83ef7517d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers) 40V, Positive-QTOFsplash10-0fr6-9000000000-b6459eb33d4d3a8f75b32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers) 10V, Negative-QTOFsplash10-000i-2900000000-a7ba40ef4cb0481d4def2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers) 20V, Negative-QTOFsplash10-000f-9500000000-aa1330170da903fd1e622017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers) 40V, Negative-QTOFsplash10-0006-9000000000-ffc0fa5b845fb7b0cca12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers) 10V, Negative-QTOFsplash10-000i-1900000000-87e5deebcfa387529a372021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers) 20V, Negative-QTOFsplash10-0006-9300000000-79ee9669336c3bde0a0f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers) 40V, Negative-QTOFsplash10-0006-9000000000-8db7078a772f2a2633c32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers) 10V, Positive-QTOFsplash10-0006-5900000000-f1e7feeef742b23062c12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers) 20V, Positive-QTOFsplash10-0006-9600000000-e82bddd31fd4167472e52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers) 40V, Positive-QTOFsplash10-0udu-9000000000-f1f132add51db404e0f62021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB020200
KNApSAcK IDNot Available
Chemspider ID68636
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76152
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .