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Showing metabocard for 2,4-Dimethyl-5-vinylthiazole (HMDB0037285)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:31:36 UTC
Update Date2023-02-21 17:25:46 UTC
HMDB IDHMDB0037285
Secondary Accession Numbers
  • HMDB37285
Metabolite Identification
Common Name2,4-Dimethyl-5-vinylthiazole
Description2,4-Dimethyl-5-vinylthiazole belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. 2,4-Dimethyl-5-vinylthiazole is a cocoa and nutty tasting compound. Based on a literature review very few articles have been published on 2,4-Dimethyl-5-vinylthiazole.
Structure
Data?1677000346
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037285 (2,4-Dimethyl-5-vinylthiazole)


  Mrv0541 05061309412D          

  9  9  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for HMDB0037285 (2,4-Dimethyl-5-vinylthiazole)

HMDB0037285
     RDKit          3D
2,4-Dimethyl-5-vinylthiazole
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.0276   -2.4661    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -1.1573    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118   -0.5147    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397   -1.2165    0.1686 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    0.2149    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    0.3849    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461    1.1494   -0.0236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063    0.8178   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067    1.8513   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813   -2.9632    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325   -3.0541    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181   -0.5746   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343    1.4014    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783   -0.4097    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    0.2675   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361    1.4240   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    2.7458   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006    2.0993    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8  3  2  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  0
  9 16  1  0
  9 17  1  0
  9 18  1  0
M  END
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3D SDF for HMDB0037285 (2,4-Dimethyl-5-vinylthiazole)


  Mrv0541 05061309412D          

  9  9  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037285

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC(C)=C(S1)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NS/c1-4-7-5(2)8-6(3)9-7/h4H,1H2,2-3H3

> <INCHI_KEY>
MLBCDQHOBLVBQD-UHFFFAOYSA-N

> <FORMULA>
C7H9NS

> <MOLECULAR_WEIGHT>
139.218

> <EXACT_MASS>
139.045569983

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.513224077215828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethenyl-2,4-dimethyl-1,3-thiazole

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
1.7556149839999997

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.470550712484084

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
39.769000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethenyl-2,4-dimethyl-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037285 (2,4-Dimethyl-5-vinylthiazole)

HMDB0037285
     RDKit          3D
2,4-Dimethyl-5-vinylthiazole
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.0276   -2.4661    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -1.1573    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118   -0.5147    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397   -1.2165    0.1686 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    0.2149    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    0.3849    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461    1.1494   -0.0236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063    0.8178   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067    1.8513   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813   -2.9632    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325   -3.0541    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181   -0.5746   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343    1.4014    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783   -0.4097    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    0.2675   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361    1.4240   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    2.7458   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006    2.0993    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8  3  2  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  0
  9 16  1  0
  9 17  1  0
  9 18  1  0
M  END
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PDB for HMDB0037285 (2,4-Dimethyl-5-vinylthiazole)

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       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    7    8                                                  
CONECT    6    3    8    9                                                  
CONECT    7    4    5    9                                                  
CONECT    8    5    6                                                       
CONECT    9    6    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0037285 (2,4-Dimethyl-5-vinylthiazole)

COMPND    HMDB0037285
HETATM    1  C1  UNL     1      -2.028  -2.466   0.120  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.920  -1.157   0.019  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.612  -0.515   0.033  1.00  0.00           C  
HETATM    4  S1  UNL     1       0.940  -1.216   0.169  1.00  0.00           S  
HETATM    5  C4  UNL     1       1.874   0.215   0.099  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.375   0.385   0.161  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.946   1.149  -0.024  1.00  0.00           N  
HETATM    8  C6  UNL     1      -0.306   0.818  -0.060  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.407   1.851  -0.200  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.981  -2.963   0.112  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.133  -3.054   0.213  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.818  -0.575  -0.074  1.00  0.00           H  
HETATM   13  H4  UNL     1       3.534   1.401   0.556  1.00  0.00           H  
HETATM   14  H5  UNL     1       3.778  -0.410   0.825  1.00  0.00           H  
HETATM   15  H6  UNL     1       3.718   0.267  -0.889  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.236   1.424  -0.800  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.024   2.746  -0.728  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.701   2.099   0.841  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3   12
CONECT    3    4    8    8
CONECT    4    5
CONECT    5    6    7    7
CONECT    6   13   14   15
CONECT    7    8
CONECT    8    9
CONECT    9   16   17   18
END
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SMILES for HMDB0037285 (2,4-Dimethyl-5-vinylthiazole)

CC1=NC(C)=C(S1)C=C
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INCHI for HMDB0037285 (2,4-Dimethyl-5-vinylthiazole)

InChI=1S/C7H9NS/c1-4-7-5(2)8-6(3)9-7/h4H,1H2,2-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-Ethenyl-2,4-dimethyl-thiazoleHMDB
5-Ethenyl-2,4-dimethylthiazoleHMDB
5-Ethenyl-2,4-dimethylthiazole, 9ciHMDB
FEMA 3145HMDB
Chemical FormulaC7H9NS
Average Molecular Weight139.218
Monoisotopic Molecular Weight139.045569983
IUPAC Name5-ethenyl-2,4-dimethyl-1,3-thiazole
Traditional Name5-ethenyl-2,4-dimethyl-1,3-thiazole
CAS Registry Number65505-18-2
SMILES
CC1=NC(C)=C(S1)C=C
InChI Identifier
InChI=1S/C7H9NS/c1-4-7-5(2)8-6(3)9-7/h4H,1H2,2-3H3
InChI KeyMLBCDQHOBLVBQD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-Trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,4,5-trisubstituted thiazoles
Alternative Parents
Substituents
  • 2,4,5-trisubstituted 1,3-thiazole
  • Heteroaromatic compound
  • Azacycle
  • 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 locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point183.00 to 184.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility236.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.043 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.73 g/LALOGPS
logP2.48ALOGPS
logP1.76ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)3.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.77 m³·mol⁻¹ChemAxon
Polarizability15.51 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]+127.48431661259
DarkChem[M-H]-125.81731661259
DeepCCS[M+H]+130.63130932474
DeepCCS[M-H]-126.80330932474
DeepCCS[M-2H]-164.27530932474
DeepCCS[M+Na]+139.78430932474
AllCCS[M+H]+125.732859911
AllCCS[M+H-H2O]+121.132859911
AllCCS[M+NH4]+130.032859911
AllCCS[M+Na]+131.232859911
AllCCS[M-H]-126.732859911
AllCCS[M+Na-2H]-128.832859911
AllCCS[M+HCOO]-131.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-Dimethyl-5-vinylthiazoleCC1=NC(C)=C(S1)C=C1496.0Standard polar33892256
2,4-Dimethyl-5-vinylthiazoleCC1=NC(C)=C(S1)C=C1120.4Standard non polar33892256
2,4-Dimethyl-5-vinylthiazoleCC1=NC(C)=C(S1)C=C1074.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dimethyl-5-vinylthiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-6900000000-eb0610d538fc463910312017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dimethyl-5-vinylthiazole 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 - 2,4-Dimethyl-5-vinylthiazole 10V, Positive-QTOFsplash10-0006-0900000000-10de00696075adb6e7992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-5-vinylthiazole 20V, Positive-QTOFsplash10-0006-1900000000-4ce73a843aa49bd468e72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-5-vinylthiazole 40V, Positive-QTOFsplash10-01bc-9300000000-8799c9e7dd5c934c7c5b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-5-vinylthiazole 10V, Negative-QTOFsplash10-000i-6900000000-375c77b281b63c008a002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-5-vinylthiazole 20V, Negative-QTOFsplash10-000i-2900000000-8de5d1da8e38b619b8cd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-5-vinylthiazole 40V, Negative-QTOFsplash10-0btd-9000000000-1dbaaf7c7bd914a0a7632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-5-vinylthiazole 10V, Positive-QTOFsplash10-0006-0900000000-3625fcde2e2686ea23b82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-5-vinylthiazole 20V, Positive-QTOFsplash10-0007-9600000000-a907e5025dc660e56b612021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-5-vinylthiazole 40V, Positive-QTOFsplash10-01xc-9100000000-4d684dba8da4b83d1d322021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-5-vinylthiazole 10V, Negative-QTOFsplash10-000i-5900000000-c7b00bba3ff8412f3e0f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-5-vinylthiazole 20V, Negative-QTOFsplash10-00xu-9000000000-20f8e485dc4b1759c3b92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-5-vinylthiazole 40V, Negative-QTOFsplash10-00di-9000000000-10ce7d219a52fd2a749b2021-09-24Wishart 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 IDFDB016304
KNApSAcK IDNot Available
Chemspider ID4515078
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5362563
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1021061
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.. .