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Showing metabocard for 2-Acetylpyrazine (HMDB0031861)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:46:00 UTC
Update Date2023-02-21 17:21:24 UTC
HMDB IDHMDB0031861
Secondary Accession Numbers
  • HMDB31861
Metabolite Identification
Common Name2-Acetylpyrazine
Description2-Acetylpyrazine, also known as 1-pyrazinylethanone, belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 2-Acetylpyrazine is a bitter, bread crust, and chip tasting compound. Based on a literature review a significant number of articles have been published on 2-Acetylpyrazine.
Structure
Data?1677000084
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031861 (2-Acetylpyrazine)


  Mrv0541 05061306112D          

  9  9  0  0  0  0            999 V2000
    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    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
    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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  2  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031861 (2-Acetylpyrazine)

HMDB0031861
     RDKit          3D
2-Acetylpyrazine
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4219   -0.2206    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    0.0396   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444   -0.0951   -2.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613    0.3840   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -0.4565    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101   -0.5199    1.1049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964    0.0229    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511    0.7247   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572    0.6995   -0.9006 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883    0.3153    1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -1.3007    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4195    0.1553   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307   -0.9090    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034   -0.0588    1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051    1.2192   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  7 14  1  0
  8 15  1  0
M  END
Download

3D SDF for HMDB0031861 (2-Acetylpyrazine)


  Mrv0541 05061306112D          

  9  9  0  0  0  0            999 V2000
    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    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
    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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  2  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031861

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=CN=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3

> <INCHI_KEY>
DBZAKQWXICEWNW-UHFFFAOYSA-N

> <FORMULA>
C6H6N2O

> <MOLECULAR_WEIGHT>
122.1246

> <EXACT_MASS>
122.048012824

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.805709775525493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(pyrazin-2-yl)ethan-1-one

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.5186011936666666

> <ALOGPS_LOGS>
-0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.432861533266465

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4500820133848781

> <JCHEM_POLAR_SURFACE_AREA>
42.85

> <JCHEM_REFRACTIVITY>
31.775000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetylpyrazine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031861 (2-Acetylpyrazine)

HMDB0031861
     RDKit          3D
2-Acetylpyrazine
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4219   -0.2206    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    0.0396   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444   -0.0951   -2.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613    0.3840   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -0.4565    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101   -0.5199    1.1049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964    0.0229    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511    0.7247   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572    0.6995   -0.9006 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883    0.3153    1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -1.3007    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4195    0.1553   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307   -0.9090    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034   -0.0588    1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051    1.2192   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  7 14  1  0
  8 15  1  0
M  END
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PDB for HMDB0031861 (2-Acetylpyrazine)

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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   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  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    3    7                                                       
CONECT    3    2    8                                                       
CONECT    4    6    7                                                       
CONECT    5    1    6    9                                                  
CONECT    6    4    5    8                                                  
CONECT    7    2    4                                                       
CONECT    8    3    6                                                       
CONECT    9    5                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0031861 (2-Acetylpyrazine)

COMPND    HMDB0031861
HETATM    1  C1  UNL     1       2.422  -0.221   0.206  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.391   0.040  -0.802  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.944  -0.095  -2.046  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.061   0.384  -0.854  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.280  -0.456   0.589  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.410  -0.520   1.105  1.00  0.00           N  
HETATM    7  C5  UNL     1      -2.596   0.023   0.692  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.351   0.725  -0.499  1.00  0.00           C  
HETATM    9  N2  UNL     1      -1.157   0.699  -0.901  1.00  0.00           N  
HETATM   10  H1  UNL     1       2.088   0.315   1.133  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.546  -1.301   0.391  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.419   0.155  -0.135  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.631  -0.909   0.859  1.00  0.00           H  
HETATM   14  H5  UNL     1      -3.503  -0.059   1.200  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.205   1.219  -0.939  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    4
CONECT    4    5    5    9
CONECT    5    6   13
CONECT    6    7    7
CONECT    7    8   14
CONECT    8    9    9   15
END
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SMILES for HMDB0031861 (2-Acetylpyrazine)

CC(=O)C1=CN=CC=N1
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INCHI for HMDB0031861 (2-Acetylpyrazine)

InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-(2-Pyrazinyl)ethanoneChEBI
1-(Pyrazin-2-yl)ethan-1-oneChEBI
1-PyrazinylethanoneChEBI
2-Acetyl-1,4-diazineChEBI
AcetylpyrazineChEBI
Methyl 2-pyrazinyl ketoneChEBI
Methyl pyrazinyl ketoneChEBI
Pyrazin-1-ylethan-1-oneChEBI
1-(2-Pyrazinyl)-ethanoneHMDB
1-Pyrazin-2-ylethan-1-oneHMDB
1-Pyrazinyl-ethanoneHMDB
FEMA 3126HMDB
Ketone, methyl pyrazinylHMDB
L-Pyrazinyl-ethanoneHMDB
Pyrazine der.HMDB
Chemical FormulaC6H6N2O
Average Molecular Weight122.1246
Monoisotopic Molecular Weight122.048012824
IUPAC Name1-(pyrazin-2-yl)ethan-1-one
Traditional Nameacetylpyrazine
CAS Registry Number22047-25-2
SMILES
CC(=O)C1=CN=CC=N1
InChI Identifier
InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3
InChI KeyDBZAKQWXICEWNW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point75 - 77 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP0.20Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility105 g/LALOGPS
logP-0.15ALOGPS
logP-0.52ChemAxon
logS-0.07ALOGPS
pKa (Strongest Acidic)14.43ChemAxon
pKa (Strongest Basic)-0.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area42.85 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.78 m³·mol⁻¹ChemAxon
Polarizability11.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+125.36831661259
DarkChem[M-H]-119.60731661259
DeepCCS[M+H]+121.71530932474
DeepCCS[M-H]-118.36730932474
DeepCCS[M-2H]-155.24630932474
DeepCCS[M+Na]+130.32830932474
AllCCS[M+H]+124.932859911
AllCCS[M+H-H2O]+120.132859911
AllCCS[M+NH4]+129.432859911
AllCCS[M+Na]+130.732859911
AllCCS[M-H]-122.632859911
AllCCS[M+Na-2H]-124.732859911
AllCCS[M+HCOO]-127.032859911

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, 2022.1.94 minutes32390414
Predicted by Siyang on May 30, 20228.272 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.44 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid850.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid310.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid101.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid206.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid51.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid255.0 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 Acid304.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)152.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid610.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid36.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid627.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid199.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid221.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate361.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA336.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water115.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-AcetylpyrazineCC(=O)C1=CN=CC=N11500.9Standard polar33892256
2-AcetylpyrazineCC(=O)C1=CN=CC=N11015.9Standard non polar33892256
2-AcetylpyrazineCC(=O)C1=CN=CC=N11026.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Acetylpyrazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-4495fadffcc434c3d58d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Acetylpyrazine 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-Acetylpyrazine 10V, Positive-QTOFsplash10-00di-0900000000-49bbaaff2a12b4f124e82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylpyrazine 20V, Positive-QTOFsplash10-05fr-1900000000-9d6b283affb4eec2c0a32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylpyrazine 40V, Positive-QTOFsplash10-0zfr-9400000000-3907007bd63d9ee459b52016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylpyrazine 10V, Negative-QTOFsplash10-00di-0900000000-248dae6e848530ce841e2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylpyrazine 20V, Negative-QTOFsplash10-00di-5900000000-758a19c07eb1d0f369d02016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylpyrazine 40V, Negative-QTOFsplash10-0fb9-9100000000-4ed03e4ffbb35975d2112016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylpyrazine 10V, Negative-QTOFsplash10-00b9-9500000000-30b5765d84d0cdb2aa632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylpyrazine 20V, Negative-QTOFsplash10-00fr-9800000000-2aa463aac0f66ed570fd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylpyrazine 40V, Negative-QTOFsplash10-0uxr-9000000000-28047535b267934c3b602021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylpyrazine 10V, Positive-QTOFsplash10-00di-2900000000-c7dd773b2471830d10462021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylpyrazine 20V, Positive-QTOFsplash10-0059-9000000000-3897dca8836895b8a3742021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylpyrazine 40V, Positive-QTOFsplash10-0ufr-9000000000-981bf08cecf06cd8f5302021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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 IDFDB008545
KNApSAcK IDNot Available
Chemspider ID28682
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAcetylpyrazine
METLIN IDNot Available
PubChem Compound30914
PDB IDNot Available
ChEBI ID145236
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.. .