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Showing metabocard for 2-Buten-1-ol (HMDB0033858)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:37:56 UTC
Update Date2023-02-21 17:23:42 UTC
HMDB IDHMDB0033858
Secondary Accession Numbers
  • HMDB33858
Metabolite Identification
Common Name2-Buten-1-ol
Description2-Buten-1-ol belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). 2-Buten-1-ol has been detected, but not quantified in, fats and oils. This could make 2-buten-1-ol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Buten-1-ol.
Structure
Data?1677000222
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033858 (2-Buten-1-ol)


  Mrv0541 05061307242D          

  5  4  0  0  0  0            999 V2000
    1.2375   -0.7145    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
    0.0000    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
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033858 (2-Buten-1-ol)

HMDB0033858
     RDKit          3D
2-Buten-1-ol
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.6135    0.4269   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878   -0.8443   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -0.8410    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    0.4373    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333    0.5394   -0.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005    0.9981   -1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208    1.0471    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079    0.2287   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018   -1.7886   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -1.7692    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    1.3149    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535    0.3867    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156   -0.1360   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
M  END
Download

3D SDF for HMDB0033858 (2-Buten-1-ol)


  Mrv0541 05061307242D          

  5  4  0  0  0  0            999 V2000
    1.2375   -0.7145    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
    0.0000    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
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033858

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C/CO

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2-

> <INCHI_KEY>
WCASXYBKJHWFMY-IHWYPQMZSA-N

> <FORMULA>
C4H8O

> <MOLECULAR_WEIGHT>
72.1057

> <EXACT_MASS>
72.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
8.377204155147682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-but-2-en-1-ol

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
0.5993077493333333

> <ALOGPS_LOGS>
0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.217770308245516

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2661472671734098

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
23.0975

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
crotyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033858 (2-Buten-1-ol)

HMDB0033858
     RDKit          3D
2-Buten-1-ol
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.6135    0.4269   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878   -0.8443   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -0.8410    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    0.4373    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333    0.5394   -0.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005    0.9981   -1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208    1.0471    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079    0.2287   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018   -1.7886   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -1.7692    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    1.3149    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535    0.3867    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156   -0.1360   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
M  END
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PDB for HMDB0033858 (2-Buten-1-ol)

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       2.310  -1.334   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       0.000   0.000   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  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0033858 (2-Buten-1-ol)

COMPND    HMDB0033858
HETATM    1  C1  UNL     1       1.614   0.427  -0.255  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.888  -0.844  -0.176  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.399  -0.841   0.137  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.101   0.437   0.404  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.133   0.539  -0.532  1.00  0.00           O  
HETATM    6  H1  UNL     1       1.300   0.998  -1.161  1.00  0.00           H  
HETATM    7  H2  UNL     1       1.521   1.047   0.670  1.00  0.00           H  
HETATM    8  H3  UNL     1       2.708   0.229  -0.394  1.00  0.00           H  
HETATM    9  H4  UNL     1       1.402  -1.789  -0.372  1.00  0.00           H  
HETATM   10  H5  UNL     1      -0.956  -1.769   0.201  1.00  0.00           H  
HETATM   11  H6  UNL     1      -0.473   1.315   0.333  1.00  0.00           H  
HETATM   12  H7  UNL     1      -1.553   0.387   1.394  1.00  0.00           H  
HETATM   13  H8  UNL     1      -2.816  -0.136  -0.249  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    3    9
CONECT    3    4   10
CONECT    4    5   11   12
CONECT    5   13
END
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SMILES for HMDB0033858 (2-Buten-1-ol)

C\C=C/CO
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INCHI for HMDB0033858 (2-Buten-1-ol)

InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(cis)-But-2-enolMetaCyc, HMDB
(cis)-2-ButenolMetaCyc, HMDB
(cis)-2-Buten-1-olMetaCyc, HMDB
(Z)-2-Buten-1-olMetaCyc, HMDB
(cis)-2-Butenyl alcoholMetaCyc, HMDB
(cis)-Crotyl alcoholMetaCyc, HMDB
2-Butene-1-olHMDB
2-ButenolHMDB
2-Butenyl alcoholHMDB
3-Methyl-2-buten-1-olHMDB
3-Methylallyl alcoholHMDB
Crotonyl alcoholHMDB
Crotyl alcoholHMDB
PropenylcarbinolHMDB
Chemical FormulaC4H8O
Average Molecular Weight72.1057
Monoisotopic Molecular Weight72.057514878
IUPAC Name(2Z)-but-2-en-1-ol
Traditional Namecrotyl alcohol
CAS Registry Number6117-91-5
SMILES
C\C=C/CO
InChI Identifier
InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2-
InChI KeyWCASXYBKJHWFMY-IHWYPQMZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentPrimary alcohols
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Point120.00 to 122.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mLNot Available
LogP0.636 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility213 g/LALOGPS
logP0.77ALOGPS
logP0.6ChemAxon
logS0.47ALOGPS
pKa (Strongest Acidic)16.22ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.1 m³·mol⁻¹ChemAxon
Polarizability8.38 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]+114.12331661259
DarkChem[M-H]-108.62731661259
DeepCCS[M+H]+119.76230932474
DeepCCS[M-H]-117.86630932474
DeepCCS[M-2H]-153.07530932474
DeepCCS[M+Na]+127.49330932474
AllCCS[M+H]+120.132859911
AllCCS[M+H-H2O]+115.532859911
AllCCS[M+NH4]+124.432859911
AllCCS[M+Na]+125.732859911
AllCCS[M-H]-133.132859911
AllCCS[M+Na-2H]-138.632859911
AllCCS[M+HCOO]-144.732859911

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, 2022.1.88 minutes32390414
Predicted by Siyang on May 30, 20229.2794 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.93 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid85.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1251.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid344.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid104.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid238.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid70.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid285.2 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 Acid295.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)105.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid714.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid251.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid785.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid238.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid293.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate501.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA282.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water94.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Buten-1-olC\C=C/CO1154.6Standard polar33892256
2-Buten-1-olC\C=C/CO633.3Standard non polar33892256
2-Buten-1-olC\C=C/CO659.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Buten-1-ol,1TMS,isomer #1C/C=C\CO[Si](C)(C)C824.7Semi standard non polar33892256
2-Buten-1-ol,1TBDMS,isomer #1C/C=C\CO[Si](C)(C)C(C)(C)C1040.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Buten-1-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-39856c1a97e49eef6d102017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Buten-1-ol GC-MS (1 TMS) - 70eV, Positivesplash10-00b9-9200000000-02ffc4932e3445599b8a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Buten-1-ol 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-Buten-1-ol 10V, Positive-QTOFsplash10-0ab9-9000000000-b0f475f007a727b2d54a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Buten-1-ol 20V, Positive-QTOFsplash10-0a4i-9000000000-df0c5f3421a221180f1c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Buten-1-ol 40V, Positive-QTOFsplash10-0a4i-9000000000-24b6d39f78b5d52f4d622017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Buten-1-ol 10V, Negative-QTOFsplash10-00di-9000000000-9d2c778be56db0acb2702017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Buten-1-ol 20V, Negative-QTOFsplash10-00di-9000000000-47fcc4b10f34b83c12912017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Buten-1-ol 40V, Negative-QTOFsplash10-0f6x-9000000000-dfe32ed019330684a9d92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Buten-1-ol 10V, Negative-QTOFsplash10-00di-9000000000-77e5dcf17bd83eca2c672021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Buten-1-ol 20V, Negative-QTOFsplash10-00di-9000000000-7dc391005e1c610dde192021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Buten-1-ol 40V, Negative-QTOFsplash10-0k96-9000000000-b8a9957af7a7509f31272021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Buten-1-ol 10V, Positive-QTOFsplash10-0a4i-9000000000-e78fdb0f62730400bb7f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Buten-1-ol 20V, Positive-QTOFsplash10-0a4i-9000000000-4de0264542cfc3672f832021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Buten-1-ol 40V, Positive-QTOFsplash10-052r-9000000000-ace3402f62877fd4d7752021-09-22Wishart 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+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 IDFDB012042
KNApSAcK IDC00055661
Chemspider ID558887
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound643789
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1232001
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.. .