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Showing metabocard for S-Methyl propanethioate (HMDB0031192)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:32 UTC
Update Date2023-02-21 17:20:00 UTC
HMDB IDHMDB0031192
Secondary Accession Numbers
  • HMDB31192
Metabolite Identification
Common NameS-Methyl propanethioate
DescriptionS-Methyl propanethioate belongs to the class of organic compounds known as thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S). S-Methyl propanethioate is an alliaceous, dairy, and milky tasting compound. Based on a literature review very few articles have been published on S-Methyl propanethioate.
Structure
Data?1677000000
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031192 (S-Methyl propanethioate)


  Mrv0541 05061305482D          

  6  5  0  0  0  0            999 V2000
    2.0625    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
    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
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031192 (S-Methyl propanethioate)

HMDB0031192
     RDKit          3D
S-Methyl propanethioate
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.2488    0.3848    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -0.7935    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661   -0.3622    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -0.1744    1.5274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -0.1184   -0.9524 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    0.4006   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2824   -0.0203    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152    0.9114    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349    1.1139   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018   -1.5430    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -1.2838   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5428   -0.1627   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639    1.4822   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    0.1653    0.5687 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
  3  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  6 12  1  0
  6 13  1  0
  6 14  1  0
M  END
Download

3D SDF for HMDB0031192 (S-Methyl propanethioate)


  Mrv0541 05061305482D          

  6  5  0  0  0  0            999 V2000
    2.0625    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
    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
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031192

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)SC

> <INCHI_IDENTIFIER>
InChI=1S/C4H8OS/c1-3-4(5)6-2/h3H2,1-2H3

> <INCHI_KEY>
AIILTVHCLAEMDA-UHFFFAOYSA-N

> <FORMULA>
C4H8OS

> <MOLECULAR_WEIGHT>
104.171

> <EXACT_MASS>
104.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.168409039896327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(methylsulfanyl)propan-1-one

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
1.3777136956666667

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.040581686472909

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
28.3354

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(methylsulfanyl)propan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031192 (S-Methyl propanethioate)

HMDB0031192
     RDKit          3D
S-Methyl propanethioate
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.2488    0.3848    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -0.7935    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661   -0.3622    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -0.1744    1.5274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -0.1184   -0.9524 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    0.4006   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2824   -0.0203    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152    0.9114    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349    1.1139   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018   -1.5430    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -1.2838   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5428   -0.1627   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639    1.4822   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    0.1653    0.5687 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
  3  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  6 12  1  0
  6 13  1  0
  6 14  1  0
M  END
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PDB for HMDB0031192 (S-Methyl propanethioate)

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       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    6  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    6                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    2    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0031192 (S-Methyl propanethioate)

COMPND    HMDB0031192
HETATM    1  C1  UNL     1      -2.249   0.385   0.153  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.309  -0.794   0.118  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.066  -0.362   0.406  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.446  -0.174   1.527  1.00  0.00           O  
HETATM    5  S1  UNL     1       1.177  -0.118  -0.952  1.00  0.00           S  
HETATM    6  C4  UNL     1       2.815   0.401  -0.477  1.00  0.00           C  
HETATM    7  H1  UNL     1      -3.282  -0.020   0.029  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.115   0.911   1.120  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.035   1.114  -0.668  1.00  0.00           H  
HETATM   10  H4  UNL     1      -1.702  -1.543   0.826  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.366  -1.284  -0.888  1.00  0.00           H  
HETATM   12  H6  UNL     1       3.543  -0.163  -1.131  1.00  0.00           H  
HETATM   13  H7  UNL     1       2.964   1.482  -0.632  1.00  0.00           H  
HETATM   14  H8  UNL     1       3.047   0.165   0.569  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4    4    5
CONECT    5    6
CONECT    6   12   13   14
END
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SMILES for HMDB0031192 (S-Methyl propanethioate)

CCC(=O)SC
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INCHI for HMDB0031192 (S-Methyl propanethioate)

InChI=1S/C4H8OS/c1-3-4(5)6-2/h3H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
S-Methyl propanethioic acidGenerator
2-[(1H-Benzimidazol-2-ylmethyl)thio]-N-2-naphthylacetamideHMDB
S-Methyl methylthiopropionateHMDB
S-Methyl thiopropanoateHMDB
S-Methyl thiopropionateHMDB
1-(Methylsulphanyl)propan-1-oneGenerator
Chemical FormulaC4H8OS
Average Molecular Weight104.171
Monoisotopic Molecular Weight104.029585568
IUPAC Name1-(methylsulfanyl)propan-1-one
Traditional Name1-(methylsulfanyl)propan-1-one
CAS Registry Number5925-75-7
SMILES
CCC(=O)SC
InChI Identifier
InChI=1S/C4H8OS/c1-3-4(5)6-2/h3H2,1-2H3
InChI KeyAIILTVHCLAEMDA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassThiocarboxylic acids and derivatives
Sub ClassThioesters
Direct ParentThioesters
Alternative Parents
Substituents
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Sulfenyl compound
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point120.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP1.369 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility17.9 g/LALOGPS
logP0.91ALOGPS
logP1.38ChemAxon
logS-0.77ALOGPS
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.34 m³·mol⁻¹ChemAxon
Polarizability11.17 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]+120.73731661259
DarkChem[M-H]-115.58231661259
DeepCCS[M+H]+124.51430932474
DeepCCS[M-H]-122.39730932474
DeepCCS[M-2H]-158.30630932474
DeepCCS[M+Na]+132.71330932474
AllCCS[M+H]+125.132859911
AllCCS[M+H-H2O]+120.832859911
AllCCS[M+NH4]+129.032859911
AllCCS[M+Na]+130.232859911
AllCCS[M-H]-135.332859911
AllCCS[M+Na-2H]-140.032859911
AllCCS[M+HCOO]-145.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
S-Methyl propanethioateCCC(=O)SC1153.9Standard polar33892256
S-Methyl propanethioateCCC(=O)SC808.5Standard non polar33892256
S-Methyl propanethioateCCC(=O)SC839.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - S-Methyl propanethioate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6s-9000000000-ae64d08b21a1cc036f6a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-Methyl propanethioate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-Methyl propanethioate 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 - S-Methyl propanethioate 10V, Positive-QTOFsplash10-0a4i-5900000000-e44cb1f4f44506ed0d172016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl propanethioate 20V, Positive-QTOFsplash10-0a4i-9300000000-6075d7d720ce232433542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl propanethioate 40V, Positive-QTOFsplash10-054k-9000000000-91b52eeb6f67131d40152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl propanethioate 10V, Negative-QTOFsplash10-0udj-9700000000-500f18c8596a53d284b22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl propanethioate 20V, Negative-QTOFsplash10-052b-9000000000-ae3d91dea86282cda4812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl propanethioate 40V, Negative-QTOFsplash10-052b-9000000000-706db4a333c27efd25322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl propanethioate 10V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl propanethioate 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl propanethioate 40V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl propanethioate 10V, Positive-QTOFsplash10-0a4i-5900000000-35a1af2e62f7449745062021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl propanethioate 20V, Positive-QTOFsplash10-0a4i-9100000000-a839ebd88be85a45e9692021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl propanethioate 40V, Positive-QTOFsplash10-0002-9000000000-d8a4c3489e4739d1ffc02021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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
  • 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 IDFDB003212
KNApSAcK IDNot Available
Chemspider ID455231
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound521869
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH ID3MTP
MarkerDB IDNot Available
Good Scents IDrw1583091
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Brunk E, Sahoo S, Zielinski DC, Altunkaya A, Drager A, Mih N, Gatto F, Nilsson A, Preciat Gonzalez GA, Aurich MK, Prlic A, Sastry A, Danielsdottir AD, Heinken A, Noronha A, Rose PW, Burley SK, Fleming RMT, Nielsen J, Thiele I, Palsson BO: Recon3D enables a three-dimensional view of gene variation in human metabolism. Nat Biotechnol. 2018 Mar;36(3):272-281. doi: 10.1038/nbt.4072. Epub 2018 Feb 19. [PubMed:29457794 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .