Hmdb loader

Showing metabocard for (Methylthio)acetone (HMDB0040170)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:42:49 UTC
Update Date2023-02-21 17:27:49 UTC
HMDB IDHMDB0040170
Secondary Accession Numbers
  • HMDB40170
Metabolite Identification
Common Name(Methylthio)acetone
Description(Methylthio)acetone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol (Methylthio)acetone is a melon tasting compound (Methylthio)acetone has been detected, but not quantified in, fats and oils and pulses. This could make (methylthio)acetone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (Methylthio)acetone.
Structure
Data?1677000469
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040170 ((Methylthio)acetone)


  Mrv0541 02241218072D          

  6  5  0  0  0  0            999 V2000
   -0.7146    0.2061    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040170 ((Methylthio)acetone)

HMDB0040170
     RDKit          3D
(Methylthio)acetone
 14 13  0  0  0  0  0  0  0  0999 V2000
    2.5457    0.6565   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618    0.6601   -0.3424 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299   -0.8471    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412   -0.7368    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845    0.4171   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001   -1.6954    0.6830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743    1.7352   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157    0.1365   -1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    0.2643    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189   -1.7503   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907   -1.0219    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    1.0069   -1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    1.0860    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693    0.0889   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  5 12  1  0
  5 13  1  0
  5 14  1  0
M  END
Download

3D SDF for HMDB0040170 ((Methylthio)acetone)


  Mrv0541 02241218072D          

  6  5  0  0  0  0            999 V2000
   -0.7146    0.2061    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040170

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCC(C)=O

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

> <INCHI_KEY>
UKFADLGENFFWHR-UHFFFAOYSA-N

> <FORMULA>
C4H8OS

> <MOLECULAR_WEIGHT>
104.171

> <EXACT_MASS>
104.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.230511171914126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(methylsulfanyl)propan-2-one

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.7198544396666668

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.716851365715513

> <JCHEM_PKA_STRONGEST_BASIC>
-7.485467801754057

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
28.674999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(methylsulfanyl)propan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040170 ((Methylthio)acetone)

HMDB0040170
     RDKit          3D
(Methylthio)acetone
 14 13  0  0  0  0  0  0  0  0999 V2000
    2.5457    0.6565   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618    0.6601   -0.3424 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299   -0.8471    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412   -0.7368    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845    0.4171   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001   -1.6954    0.6830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743    1.7352   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157    0.1365   -1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    0.2643    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189   -1.7503   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907   -1.0219    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    1.0069   -1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    1.0860    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693    0.0889   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  5 12  1  0
  5 13  1  0
  5 14  1  0
M  END
Download

PDB for HMDB0040170 ((Methylthio)acetone)

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      -1.334   0.385   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      -0.000   1.154   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.668   1.154   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.668   1.154   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -1.154   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2    5    6                                                  
CONECT    4    1                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
Download

3D PDB for HMDB0040170 ((Methylthio)acetone)

COMPND    HMDB0040170
HETATM    1  C1  UNL     1       2.546   0.657  -0.332  1.00  0.00           C  
HETATM    2  S1  UNL     1       0.762   0.660  -0.342  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.030  -0.847   0.319  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.441  -0.737   0.263  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.184   0.417  -0.250  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.100  -1.695   0.683  1.00  0.00           O  
HETATM    7  H1  UNL     1       2.874   1.735  -0.392  1.00  0.00           H  
HETATM    8  H2  UNL     1       3.016   0.136  -1.180  1.00  0.00           H  
HETATM    9  H3  UNL     1       3.005   0.264   0.591  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.319  -1.750  -0.271  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.391  -1.022   1.362  1.00  0.00           H  
HETATM   12  H6  UNL     1      -1.621   1.007  -1.009  1.00  0.00           H  
HETATM   13  H7  UNL     1      -2.426   1.086   0.627  1.00  0.00           H  
HETATM   14  H8  UNL     1      -3.169   0.089  -0.646  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3
CONECT    3    4   10   11
CONECT    4    5    6    6
CONECT    5   12   13   14
END
Download

SMILES for HMDB0040170 ((Methylthio)acetone)

CSCC(C)=O
Download

INCHI for HMDB0040170 ((Methylthio)acetone)

InChI=1S/C4H8OS/c1-4(5)3-6-2/h3H2,1-2H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(methylthio)Acetone, 8ciHMDB
1-(methylthio)-2-Propanone, 9ciHMDB
1-Methylsulfanyl-propan-2-oneHMDB
1-methylthio-2-PropanoneHMDB
2-Thia-4-pentanoneHMDB
FEMA 3882HMDB
1-(Methylsulphanyl)propan-2-oneGenerator
Chemical FormulaC4H8OS
Average Molecular Weight104.171
Monoisotopic Molecular Weight104.029585568
IUPAC Name1-(methylsulfanyl)propan-2-one
Traditional Name1-(methylsulfanyl)propan-2-one
CAS Registry Number14109-72-9
SMILES
CSCC(C)=O
InChI Identifier
InChI=1S/C4H8OS/c1-4(5)3-6-2/h3H2,1-2H3
InChI KeyUKFADLGENFFWHR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Point35.00 to 40.00 °C. @ 15.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP0.449 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility17.5 g/LALOGPS
logP1.08ALOGPS
logP0.72ChemAxon
logS-0.78ALOGPS
pKa (Strongest Acidic)18.72ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.68 m³·mol⁻¹ChemAxon
Polarizability11.23 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]+119.58131661259
DarkChem[M-H]-113.30731661259
DeepCCS[M+H]+128.32330932474
DeepCCS[M-H]-126.42830932474
DeepCCS[M-2H]-161.76730932474
DeepCCS[M+Na]+136.15130932474
AllCCS[M+H]+123.232859911
AllCCS[M+H-H2O]+118.932859911
AllCCS[M+NH4]+127.232859911
AllCCS[M+Na]+128.332859911
AllCCS[M-H]-135.932859911
AllCCS[M+Na-2H]-140.632859911
AllCCS[M+HCOO]-145.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(Methylthio)acetoneCSCC(C)=O1307.3Standard polar33892256
(Methylthio)acetoneCSCC(C)=O824.4Standard non polar33892256
(Methylthio)acetoneCSCC(C)=O865.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(Methylthio)acetone,1TMS,isomer #1CSC=C(C)O[Si](C)(C)C1090.5Semi standard non polar33892256
(Methylthio)acetone,1TMS,isomer #1CSC=C(C)O[Si](C)(C)C989.3Standard non polar33892256
(Methylthio)acetone,1TMS,isomer #2C=C(CSC)O[Si](C)(C)C1002.9Semi standard non polar33892256
(Methylthio)acetone,1TMS,isomer #2C=C(CSC)O[Si](C)(C)C999.9Standard non polar33892256
(Methylthio)acetone,1TBDMS,isomer #1CSC=C(C)O[Si](C)(C)C(C)(C)C1292.7Semi standard non polar33892256
(Methylthio)acetone,1TBDMS,isomer #1CSC=C(C)O[Si](C)(C)C(C)(C)C1224.2Standard non polar33892256
(Methylthio)acetone,1TBDMS,isomer #2C=C(CSC)O[Si](C)(C)C(C)(C)C1224.3Semi standard non polar33892256
(Methylthio)acetone,1TBDMS,isomer #2C=C(CSC)O[Si](C)(C)C(C)(C)C1202.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (Methylthio)acetone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-3fb343c17efc053fb3052017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Methylthio)acetone 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 - (Methylthio)acetone 10V, Positive-QTOFsplash10-0a4i-3900000000-e826a080fadc0338c0082016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Methylthio)acetone 20V, Positive-QTOFsplash10-0a4i-9800000000-1a01d2c0e8e73801c6e62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Methylthio)acetone 40V, Positive-QTOFsplash10-0006-9000000000-290a872c21fcf19c8e522016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Methylthio)acetone 10V, Negative-QTOFsplash10-0udi-4900000000-6a7ce073a600d13372472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Methylthio)acetone 20V, Negative-QTOFsplash10-0udl-9600000000-583dded472b4fb5d90ae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Methylthio)acetone 40V, Negative-QTOFsplash10-052f-9000000000-481d3747310c6378511d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Methylthio)acetone 10V, Positive-QTOFsplash10-03di-9200000000-ded0fe0e7cc574a33a162021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Methylthio)acetone 20V, Positive-QTOFsplash10-03di-9000000000-e163270d85bfd1d0d9142021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Methylthio)acetone 40V, Positive-QTOFsplash10-03dm-9000000000-d06a1f2ed26b8d296e772021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Methylthio)acetone 10V, Negative-QTOFsplash10-0udi-3900000000-a9fc9347e7d4ba899da32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Methylthio)acetone 20V, Negative-QTOFsplash10-0006-9200000000-5f9ca1b9992ae2b7930d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Methylthio)acetone 40V, Negative-QTOFsplash10-0006-9000000000-cbb0078fcb9f725860fa2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 IDFDB019880
KNApSAcK IDNot Available
Chemspider ID4936052
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6430713
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1583911
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.. .