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Showing metabocard for (E)-Raphanusanin (HMDB0041083)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:43:44 UTC
Update Date2023-02-21 17:28:34 UTC
HMDB IDHMDB0041083
Secondary Accession Numbers
  • HMDB41083
Metabolite Identification
Common Name(E)-Raphanusanin
Description(E)-Raphanusanin belongs to the class of organic compounds known as thiolactams. These are cyclic thioamides, obtained by replacing the oxygen atom from a lactam ring with sulfur (E)-Raphanusanin has been detected, but not quantified in, brassicas. This could make (e)-raphanusanin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-Raphanusanin.
Structure
Data?1677000514
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041083 ((E)-Raphanusanin)


  Mrv0541 02241209282D          

  9  9  0  0  0  0            999 V2000
    0.3828    0.8420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088    1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908    0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366   -1.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -1.6444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493   -0.6874    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  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 HMDB0041083 ((E)-Raphanusanin)

HMDB0041083
     RDKit          3D
(E)-Raphanusanin
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.4947   -0.1423    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961    0.6820   -0.6840 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -0.4087   -0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225   -0.1139   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032   -0.9085   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6321    0.0485    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254    1.1810    0.8139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217    1.0575    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799    2.0003    1.1694 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -0.7857    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    0.6523    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518   -0.8024   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453   -1.3222   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629   -1.1962   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -1.8110    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394    0.3242   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743   -0.4454    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829    1.9905    1.2805 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
M  END
Download

3D SDF for HMDB0041083 ((E)-Raphanusanin)


  Mrv0541 02241209282D          

  9  9  0  0  0  0            999 V2000
    0.3828    0.8420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088    1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908    0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366   -1.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -1.6444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493   -0.6874    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  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>
HMDB0041083

> <DATABASE_NAME>
hmdb

> <SMILES>
CS\C=C1\CCNC1=S

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NS2/c1-9-4-5-2-3-7-6(5)8/h4H,2-3H2,1H3,(H,7,8)/b5-4-

> <INCHI_KEY>
BVYUPEKENRMVJK-PLNGDYQASA-N

> <FORMULA>
C6H9NS2

> <MOLECULAR_WEIGHT>
159.272

> <EXACT_MASS>
159.017640673

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.81129279869666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-3-[(methylsulfanyl)methylidene]pyrrolidine-2-thione

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.9949740643333337

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.110143390337191

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0000020048138536

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
47.4758

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-3-[(methylsulfanyl)methylidene]pyrrolidine-2-thione

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041083 ((E)-Raphanusanin)

HMDB0041083
     RDKit          3D
(E)-Raphanusanin
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.4947   -0.1423    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961    0.6820   -0.6840 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -0.4087   -0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225   -0.1139   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032   -0.9085   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6321    0.0485    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254    1.1810    0.8139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217    1.0575    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799    2.0003    1.1694 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -0.7857    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    0.6523    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518   -0.8024   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453   -1.3222   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629   -1.1962   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -1.8110    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394    0.3242   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743   -0.4454    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829    1.9905    1.2805 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
M  END
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PDB for HMDB0041083 ((E)-Raphanusanin)

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  S   UNK     0       0.715   1.572   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0       0.950   3.070   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.543   0.915   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.629  -0.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.959  -1.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.562  -3.021   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.047  -3.070   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.431  -1.532   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       1.959  -1.283   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    4    7    9                                                  
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0041083 ((E)-Raphanusanin)

COMPND    HMDB0041083
HETATM    1  C1  UNL     1       3.495  -0.142   0.289  1.00  0.00           C  
HETATM    2  S1  UNL     1       2.196   0.682  -0.684  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.800  -0.409  -0.854  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.322  -0.114  -0.229  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.603  -0.908  -0.251  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.632   0.048   0.296  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.925   1.181   0.814  1.00  0.00           N  
HETATM    8  C6  UNL     1      -0.522   1.058   0.609  1.00  0.00           C  
HETATM    9  S2  UNL     1       0.680   2.000   1.169  1.00  0.00           S  
HETATM   10  H1  UNL     1       3.038  -0.786   1.077  1.00  0.00           H  
HETATM   11  H2  UNL     1       4.128   0.652   0.714  1.00  0.00           H  
HETATM   12  H3  UNL     1       4.052  -0.802  -0.402  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.845  -1.322  -1.465  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.863  -1.196  -1.296  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.470  -1.811   0.355  1.00  0.00           H  
HETATM   16  H7  UNL     1      -3.339   0.324  -0.501  1.00  0.00           H  
HETATM   17  H8  UNL     1      -3.174  -0.445   1.145  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.383   1.990   1.281  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5    8
CONECT    5    6   14   15
CONECT    6    7   16   17
CONECT    7    8   18
CONECT    8    9    9
END
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SMILES for HMDB0041083 ((E)-Raphanusanin)

CS\C=C1\CCNC1=S
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INCHI for HMDB0041083 ((E)-Raphanusanin)

InChI=1S/C6H9NS2/c1-9-4-5-2-3-7-6(5)8/h4H,2-3H2,1H3,(H,7,8)/b5-4-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(4Z)-4-[(Methylsulphanyl)methylidene]-3,4-dihydro-2H-pyrrole-5-thiolHMDB
Chemical FormulaC6H9NS2
Average Molecular Weight159.272
Monoisotopic Molecular Weight159.017640673
IUPAC Name(3Z)-3-[(methylsulfanyl)methylidene]pyrrolidine-2-thione
Traditional Name(3Z)-3-[(methylsulfanyl)methylidene]pyrrolidine-2-thione
CAS Registry Number128463-44-5
SMILES
CS\C=C1\CCNC1=S
InChI Identifier
InChI=1S/C6H9NS2/c1-9-4-5-2-3-7-6(5)8/h4H,2-3H2,1H3,(H,7,8)/b5-4-
InChI KeyBVYUPEKENRMVJK-PLNGDYQASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiolactams. These are cyclic thioamides, obtained by replacing the oxygen atom from a lactam ring with sulfur.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiolactams
Sub ClassNot Available
Direct ParentThiolactams
Alternative Parents
Substituents
  • Thiolactam
  • Pyrrolidine
  • Thioenolether
  • Azacycle
  • Sulfenyl compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Thiocarbonyl group
  • Organosulfur compound
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
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 Solubility0.26 g/LALOGPS
logP0.84ALOGPS
logP0.99ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)12.11ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.48 m³·mol⁻¹ChemAxon
Polarizability16.81 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
DeepCCS[M+H]+131.58830932474
DeepCCS[M-H]-129.46930932474
DeepCCS[M-2H]-165.57430932474
DeepCCS[M+Na]+140.28530932474
AllCCS[M+H]+131.632859911
AllCCS[M+H-H2O]+127.332859911
AllCCS[M+NH4]+135.732859911
AllCCS[M+Na]+136.932859911
AllCCS[M-H]-134.532859911
AllCCS[M+Na-2H]-136.732859911
AllCCS[M+HCOO]-139.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E)-RaphanusaninCS\C=C1\CCNC1=S2491.5Standard polar33892256
(E)-RaphanusaninCS\C=C1\CCNC1=S1533.7Standard non polar33892256
(E)-RaphanusaninCS\C=C1\CCNC1=S1825.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(E)-Raphanusanin,1TMS,isomer #1CS/C=C1/CCN([Si](C)(C)C)C1=S1782.5Semi standard non polar33892256
(E)-Raphanusanin,1TMS,isomer #1CS/C=C1/CCN([Si](C)(C)C)C1=S1554.9Standard non polar33892256
(E)-Raphanusanin,1TBDMS,isomer #1CS/C=C1/CCN([Si](C)(C)C(C)(C)C)C1=S1986.2Semi standard non polar33892256
(E)-Raphanusanin,1TBDMS,isomer #1CS/C=C1/CCN([Si](C)(C)C(C)(C)C)C1=S1824.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E)-Raphanusanin GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fu-9700000000-468f8dfc166e06a9863a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-Raphanusanin 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 - (E)-Raphanusanin 10V, Positive-QTOFsplash10-0ik9-2900000000-7f1ded19bbaf3313830f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Raphanusanin 20V, Positive-QTOFsplash10-03di-2900000000-0281c107351db603dbbc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Raphanusanin 40V, Positive-QTOFsplash10-0udu-9000000000-bdded48210e1e958c1f42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Raphanusanin 10V, Negative-QTOFsplash10-0bta-4900000000-6f14a28a7da1059fbf732017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Raphanusanin 20V, Negative-QTOFsplash10-0002-8900000000-26c8ae495c459eb9ec6e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Raphanusanin 40V, Negative-QTOFsplash10-0002-9000000000-748c953913ca2ffd18bb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Raphanusanin 10V, Negative-QTOFsplash10-0a4i-0900000000-9e0ce2a7c0c87f292f822021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Raphanusanin 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Raphanusanin 40V, Negative-QTOFsplash10-052b-9000000000-8f4793692af169c133902021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Raphanusanin 10V, Positive-QTOFsplash10-03di-0900000000-bce9e4d13eec3c04ac7c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Raphanusanin 20V, Positive-QTOFsplash10-03di-5900000000-c7f152900412b221438c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Raphanusanin 40V, Positive-QTOFsplash10-03di-9200000000-d75d42aecc05aa05b0bb2021-09-22Wishart 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+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 IDFDB020960
KNApSAcK IDNot Available
Chemspider ID8550149
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10374706
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.. .