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Showing metabocard for Allitridin (HMDB0031154)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:20 UTC
Update Date2023-02-21 17:19:55 UTC
HMDB IDHMDB0031154
Secondary Accession Numbers
  • HMDB31154
Metabolite Identification
Common NameAllitridin
DescriptionAllitridin, also known as (CH2=chch2S)2S or allyl trisulfide, belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). Allitridin is a garlic, green, and metallic tasting compound. Allitridin has been detected, but not quantified in, several different foods, such as onion-family vegetables, garlics (Allium sativum), red onion, green onion, and garden onion (var.). This could make allitridin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Allitridin.
Structure
Data?1676999995
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031154 (Allitridin)


  Mrv0541 02241212382D          

  9  8  0  0  0  0            999 V2000
   -1.6059    3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914    4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769    3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    4.1839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520    3.7714    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665    4.1839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809    3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954    4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099    3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031154 (Allitridin)

HMDB0031154
     RDKit          3D
Allitridin
 19 18  0  0  0  0  0  0  0  0999 V2000
    2.9334    0.5376    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442   -0.7476    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385   -1.3040   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    0.0533   -2.1560 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416    1.3821   -1.2306 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042    0.7749   -1.7571 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -0.4022   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786    0.1370    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4073    1.4011    1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788    1.2379   -0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382    0.8832    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124   -1.4212    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166   -1.8359   -0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -2.0463   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058   -1.3513   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -0.7159   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1035   -0.4900    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765    2.0908    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028    1.8165    2.0222 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
  6  7  1  0
  7  8  1  0
  8  9  2  3
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
M  END
Download

3D SDF for HMDB0031154 (Allitridin)


  Mrv0541 02241212382D          

  9  8  0  0  0  0            999 V2000
   -1.6059    3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914    4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769    3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    4.1839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520    3.7714    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665    4.1839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809    3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954    4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099    3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031154

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CCSSSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2

> <INCHI_KEY>
UBAXRAHSPKWNCX-UHFFFAOYSA-N

> <FORMULA>
C6H10S3

> <MOLECULAR_WEIGHT>
178.339

> <EXACT_MASS>
177.99446239

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.956486619039868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(prop-2-en-1-yl)trisulfane

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
3.355505386999999

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
51.17280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diallyl trisulfide

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031154 (Allitridin)

HMDB0031154
     RDKit          3D
Allitridin
 19 18  0  0  0  0  0  0  0  0999 V2000
    2.9334    0.5376    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442   -0.7476    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385   -1.3040   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    0.0533   -2.1560 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416    1.3821   -1.2306 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042    0.7749   -1.7571 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -0.4022   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786    0.1370    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4073    1.4011    1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788    1.2379   -0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382    0.8832    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124   -1.4212    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166   -1.8359   -0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -2.0463   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058   -1.3513   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -0.7159   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1035   -0.4900    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765    2.0908    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028    1.8165    2.0222 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
  6  7  1  0
  7  8  1  0
  8  9  2  3
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0031154 (Allitridin)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.998   7.040   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.664   7.810   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.330   7.040   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       1.003   7.810   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       2.337   7.040   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       3.671   7.810   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0       5.004   7.040   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.338   7.810   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.672   7.040   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0031154 (Allitridin)

COMPND    HMDB0031154
HETATM    1  C1  UNL     1       2.933   0.538   0.286  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.644  -0.748   0.191  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.939  -1.304  -1.023  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.632   0.053  -2.156  1.00  0.00           S  
HETATM    5  S2  UNL     1       0.242   1.382  -1.231  1.00  0.00           S  
HETATM    6  S3  UNL     1      -1.704   0.775  -1.757  1.00  0.00           S  
HETATM    7  C4  UNL     1      -2.411  -0.402  -0.611  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.679   0.137   0.731  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.407   1.401   1.026  1.00  0.00           C  
HETATM   10  H1  UNL     1       2.679   1.238  -0.496  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.438   0.883   1.175  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.912  -1.421   0.990  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.017  -1.836  -0.723  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.656  -2.046  -1.469  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.806  -1.351  -0.545  1.00  0.00           H  
HETATM   16  H7  UNL     1      -3.403  -0.716  -1.047  1.00  0.00           H  
HETATM   17  H8  UNL     1      -3.103  -0.490   1.504  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.976   2.091   0.292  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.603   1.816   2.022  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3   12
CONECT    3    4   13   14
CONECT    4    5
CONECT    5    6
CONECT    6    7
CONECT    7    8   15   16
CONECT    8    9    9   17
CONECT    9   18   19
END
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SMILES for HMDB0031154 (Allitridin)

C=CCSSSCC=C
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INCHI for HMDB0031154 (Allitridin)

InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(CH2=CHCH2S)2SChEBI
Allyl trisulfideChEBI
DATSChEBI
Di-2-propenyl trisulfideChEBI
Allyl trisulphideGenerator
Di-2-propenyl trisulphideGenerator
1,3-DiallyltrisulfaneHMDB
4,5,6-Trithia-1,8-nonadieneHMDB
AllitridumHMDB, MeSH
Allyl trisulfide, 8ciHMDB
DasuansuHMDB, MeSH
DATHMDB
Diallyl trisulfideHMDB
Diallyl trisulphideHMDB, Generator
DiallyltrisulfideHMDB
FEMA 3265HMDB
Prop-2-enyl prop-2-enylthio disulfideHMDB
Trisulfide, di-2-propenylHMDB
Trisulfide, di-2-propenyl (9ci)HMDB
AllitridiMeSH, HMDB
AllitridinMeSH
Chemical FormulaC6H10S3
Average Molecular Weight178.339
Monoisotopic Molecular Weight177.99446239
IUPAC Namebis(prop-2-en-1-yl)trisulfane
Traditional Namediallyl trisulfide
CAS Registry Number2050-87-5
SMILES
C=CCSSSCC=C
InChI Identifier
InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2
InChI KeyUBAXRAHSPKWNCX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic trisulfides
Sub ClassNot Available
Direct ParentOrganic trisulfides
Alternative Parents
Substituents
  • Organic trisulfide
  • Allyl sulfur compound
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point112.00 to 120.00 °C. @ 16.00 mm HgThe Good Scents Company Information System
Water Solubility50.65 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.367 (est)The Good Scents Company Information System
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available126.931http://allccs.zhulab.cn/database/detail?ID=AllCCS00001534
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.078 g/LALOGPS
logP2.74ALOGPS
logP3.36ChemAxon
logS-3.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity51.17 m³·mol⁻¹ChemAxon
Polarizability18.96 ųChemAxon
Number of Rings0ChemAxon
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]+138.80731661259
DarkChem[M-H]-132.82331661259
DeepCCS[M+H]+136.52230932474
DeepCCS[M-H]-134.3730932474
DeepCCS[M-2H]-169.90130932474
DeepCCS[M+Na]+144.78230932474
AllCCS[M+H]+132.832859911
AllCCS[M+H-H2O]+129.132859911
AllCCS[M+NH4]+136.232859911
AllCCS[M+Na]+137.232859911
AllCCS[M-H]-134.932859911
AllCCS[M+Na-2H]-137.432859911
AllCCS[M+HCOO]-140.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AllitridinC=CCSSSCC=C1846.6Standard polar33892256
AllitridinC=CCSSSCC=C1293.9Standard non polar33892256
AllitridinC=CCSSSCC=C1281.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Allitridin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-dbd693c16190f794629e2017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allitridin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allitridin 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 - Allitridin 10V, Positive-QTOFsplash10-004i-4900000000-d79fee8148d306b41d202016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allitridin 20V, Positive-QTOFsplash10-00di-9300000000-ec53892ad49b35ea6d5f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allitridin 40V, Positive-QTOFsplash10-0006-9000000000-ac681e68681002c545e72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allitridin 10V, Negative-QTOFsplash10-004i-2900000000-fb56ca85aaa80f27a46d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allitridin 20V, Negative-QTOFsplash10-0fk9-9500000000-093de357f96e5877205f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allitridin 40V, Negative-QTOFsplash10-0fe0-9400000000-dbf70002cb676148331d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allitridin 10V, Positive-QTOFsplash10-00dr-9800000000-a653cb204060da85c10d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allitridin 20V, Positive-QTOFsplash10-00di-9100000000-75d061bdc54bfc6e51302021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allitridin 40V, Positive-QTOFsplash10-01vx-9000000000-cb19615925c1ca202fcd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allitridin 10V, Negative-QTOFsplash10-0nt9-7900000000-42392bca759dbf7634042021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allitridin 20V, Negative-QTOFsplash10-0229-9000000000-f15a9d40d1201dfed0ab2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allitridin 40V, Negative-QTOFsplash10-014i-9100000000-038f03fd7110591edb432021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB003168
KNApSAcK IDC00050530
Chemspider ID15481
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDiallyl_trisulfide
METLIN IDNot Available
PubChem Compound16315
PDB IDNot Available
ChEBI ID78492
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1018581
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.. .