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Showing metabocard for 2-Acetylpyridine (HMDB0035281)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:14:14 UTC
Update Date2023-02-21 17:24:45 UTC
HMDB IDHMDB0035281
Secondary Accession Numbers
  • HMDB35281
Metabolite Identification
Common Name2-Acetylpyridine
Description2-Acetylpyridine 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-Acetylpyridine is a chip, corn, and fatty tasting compound. 2-Acetylpyridine is found, on average, in the highest concentration within kohlrabis (Brassica oleracea var. gongylodes). 2-Acetylpyridine has also been detected, but not quantified in, several different foods, such as cereals and cereal products, cocoa beans (Theobroma cacao), cocoa and cocoa products, green tea, and red tea. This could make 2-acetylpyridine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Acetylpyridine.
Structure
Data?1677000285
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035281 (2-Acetylpyridine)


  Mrv1652304272018212D          

  9  9  0  0  0  0            999 V2000
   -0.4125    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for HMDB0035281 (2-Acetylpyridine)

HMDB0035281
     RDKit          3D
2-Acetylpyridine
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.6501    0.5150    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917   -0.5175   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017   -1.6477   -0.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -0.2232   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752   -1.1564   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349   -0.8974   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826    0.3436   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327    1.2553    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172    0.9740    0.3283 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    0.0333    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306    1.2667   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    1.0237    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967   -2.1327   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569   -1.6516   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5404    0.5833   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289    2.2318    0.6285 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
  6 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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3D SDF for HMDB0035281 (2-Acetylpyridine)


  Mrv1652304272018212D          

  9  9  0  0  0  0            999 V2000
   -0.4125    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035281

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3

> <INCHI_KEY>
AJKVQEKCUACUMD-UHFFFAOYSA-N

> <FORMULA>
C7H7NO

> <MOLECULAR_WEIGHT>
121.1366

> <EXACT_MASS>
121.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.481149873615752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
0.6990712333333334

> <ALOGPS_LOGS>
0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.990134963606334

> <JCHEM_PKA_STRONGEST_BASIC>
2.7443816724744923

> <JCHEM_POLAR_SURFACE_AREA>
29.96

> <JCHEM_REFRACTIVITY>
33.931900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetylpyridine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035281 (2-Acetylpyridine)

HMDB0035281
     RDKit          3D
2-Acetylpyridine
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.6501    0.5150    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917   -0.5175   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017   -1.6477   -0.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -0.2232   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752   -1.1564   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349   -0.8974   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826    0.3436   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327    1.2553    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172    0.9740    0.3283 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    0.0333    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306    1.2667   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    1.0237    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967   -2.1327   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569   -1.6516   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5404    0.5833   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289    2.2318    0.6285 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
  6 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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PDB for HMDB0035281 (2-Acetylpyridine)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      -0.770   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.540   0.000   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -3.080   2.667   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    8                                                       
CONECT    6    1    7    9                                                  
CONECT    7    4    6    8                                                  
CONECT    8    5    7                                                       
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0035281 (2-Acetylpyridine)

COMPND    HMDB0035281
HETATM    1  C1  UNL     1       2.650   0.515   0.414  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.692  -0.518  -0.038  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.102  -1.648  -0.406  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.249  -0.223  -0.059  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.675  -1.156  -0.473  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.035  -0.897  -0.499  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.483   0.344  -0.095  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.533   1.255   0.314  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.217   0.974   0.328  1.00  0.00           N  
HETATM   10  H1  UNL     1       3.622   0.033   0.655  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.831   1.267  -0.402  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.320   1.024   1.354  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.297  -2.133  -0.789  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.757  -1.652  -0.832  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.540   0.583  -0.101  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.929   2.232   0.628  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   14
CONECT    7    8   15
CONECT    8    9    9   16
END
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SMILES for HMDB0035281 (2-Acetylpyridine)

CC(=O)C1=CC=CC=N1
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INCHI for HMDB0035281 (2-Acetylpyridine)

InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl 2-pyridyl ketoneMeSH
1-(2-Pyridinyl)-ethanoneHMDB
1-(2-Pyridinyl)ethanoneHMDB
1-(2-Pyridinyl)ethanone, 9ciHMDB
1-Pyridin-2-ylethanoneHMDB
2-AcetopyridineHMDB
2-AcetyIpyridineHMDB
2-Pyridyl methyl ketoneHMDB
Acetyl pyridineHMDB
AcetylpyridineHMDB
FEMA 3251HMDB
Ketone, methyl 2-pyridylHMDB
2-AcetylpyridineMeSH
Chemical FormulaC7H7NO
Average Molecular Weight121.1366
Monoisotopic Molecular Weight121.052763851
IUPAC Name1-(pyridin-2-yl)ethan-1-one
Traditional Name2-acetylpyridine
CAS Registry Number1122-62-9
SMILES
CC(=O)C1=CC=CC=N1
InChI Identifier
InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3
InChI KeyAJKVQEKCUACUMD-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
  • Pyridine
  • 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 locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point189.00 to 193.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility18680 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.85Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility134 g/LALOGPS
logP0.69ALOGPS
logP0.7ChemAxon
logS0.04ALOGPS
pKa (Strongest Acidic)14.99ChemAxon
pKa (Strongest Basic)2.74ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.96 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity33.93 m³·mol⁻¹ChemAxon
Polarizability12.48 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]+125.32331661259
DarkChem[M-H]-119.44931661259
DeepCCS[M+H]+121.07630932474
DeepCCS[M-H]-117.7630932474
DeepCCS[M-2H]-154.55430932474
DeepCCS[M+Na]+129.63730932474
AllCCS[M+H]+122.832859911
AllCCS[M+H-H2O]+117.932859911
AllCCS[M+NH4]+127.532859911
AllCCS[M+Na]+128.832859911
AllCCS[M-H]-122.632859911
AllCCS[M+Na-2H]-124.632859911
AllCCS[M+HCOO]-126.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-AcetylpyridineCC(=O)C1=CC=CC=N11546.7Standard polar33892256
2-AcetylpyridineCC(=O)C1=CC=CC=N1993.0Standard non polar33892256
2-AcetylpyridineCC(=O)C1=CC=CC=N11031.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Acetylpyridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9300000000-0d834bba3f9c6e058e2c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Acetylpyridine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Acetylpyridine 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-Acetylpyridine 10V, Positive-QTOFsplash10-00di-0900000000-41833fa2e94bef5660af2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylpyridine 20V, Positive-QTOFsplash10-0fk9-1900000000-5e7ef5988e05935dcc4d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylpyridine 40V, Positive-QTOFsplash10-0udi-9800000000-161b4b58db44e21d0ccc2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylpyridine 10V, Negative-QTOFsplash10-00di-0900000000-c10cd8e41704ea2414682015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylpyridine 20V, Negative-QTOFsplash10-00di-3900000000-d70289536423415bdedf2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylpyridine 40V, Negative-QTOFsplash10-0fb9-9200000000-280b4b5f0c9c9a1f8d152015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylpyridine 10V, Positive-QTOFsplash10-00dl-9700000000-41c3d6f3bb2dd8b321c72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylpyridine 20V, Positive-QTOFsplash10-004i-9000000000-1af85b219cedb79255712021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylpyridine 40V, Positive-QTOFsplash10-0fb9-9000000000-8dbd4c3365152bc418802021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylpyridine 10V, Negative-QTOFsplash10-00b9-9500000000-216b0e493e37216140192021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylpyridine 20V, Negative-QTOFsplash10-004i-9200000000-f20efcc1873157f349c82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylpyridine 40V, Negative-QTOFsplash10-0fb9-9000000000-7a9a2dd53d6310d7b6752021-09-25Wishart 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 IDFDB013943
KNApSAcK IDC00052620
Chemspider ID13648
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Acetylpyridine
METLIN IDNot Available
PubChem Compound14286
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1012221
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.. .