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Showing metabocard for Furfuryl thioacetate (HMDB0035088)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:01:55 UTC
Update Date2023-02-21 17:24:36 UTC
HMDB IDHMDB0035088
Secondary Accession Numbers
  • HMDB35088
Metabolite Identification
Common NameFurfuryl thioacetate
DescriptionFurfuryl thioacetate belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Furfuryl thioacetate is a burnt, coffee, and nutty tasting compound. Furfuryl thioacetate has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, fats and oils, and robusta coffees (Coffea canephora). This could make furfuryl thioacetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Furfuryl thioacetate.
Structure
Data?1677000276
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035088 (Furfuryl thioacetate)


  Mrv0541 05061308142D          

 10 10  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
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3D MOL for HMDB0035088 (Furfuryl thioacetate)

HMDB0035088
     RDKit          3D
Furfuryl thioacetate
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.9294   -0.0590    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158    0.6269    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272    1.7713    1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370   -0.2026    0.0877 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    0.8933    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011    0.1650   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440   -0.6018    0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167   -1.0824   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251   -0.5868   -1.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443    0.1423   -1.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863    0.6500    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -0.6565    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -0.7769   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436    1.2576    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    1.7799   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640   -0.7993    1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370   -1.7249   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6256   -0.7962   -2.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
M  END
Download

3D SDF for HMDB0035088 (Furfuryl thioacetate)


  Mrv0541 05061308142D          

 10 10  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035088

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)SCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O2S/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3

> <INCHI_KEY>
LQOUTUIIYXYBQW-UHFFFAOYSA-N

> <FORMULA>
C7H8O2S

> <MOLECULAR_WEIGHT>
156.202

> <EXACT_MASS>
156.02450019

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.936570031309685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(furan-2-ylmethyl)sulfanyl]ethan-1-one

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.2022121856666663

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.293226944044887

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
40.915200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(furan-2-ylmethyl)sulfanyl]ethanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035088 (Furfuryl thioacetate)

HMDB0035088
     RDKit          3D
Furfuryl thioacetate
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.9294   -0.0590    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158    0.6269    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272    1.7713    1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370   -0.2026    0.0877 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    0.8933    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011    0.1650   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440   -0.6018    0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167   -1.0824   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251   -0.5868   -1.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443    0.1423   -1.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863    0.6500    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -0.6565    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -0.7769   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436    1.2576    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    1.7799   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640   -0.7993    1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370   -1.7249   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6256   -0.7962   -2.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
M  END
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PDB for HMDB0035088 (Furfuryl thioacetate)

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      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.060   6.700   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      -0.274   4.390   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2    9                                                       
CONECT    5    7   10                                                       
CONECT    6    1    8   10                                                  
CONECT    7    3    5    9                                                  
CONECT    8    6                                                            
CONECT    9    4    7                                                       
CONECT   10    5    6                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0035088 (Furfuryl thioacetate)

COMPND    HMDB0035088
HETATM    1  C1  UNL     1       3.929  -0.059   0.623  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.616   0.627   0.638  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.527   1.771   1.028  1.00  0.00           O  
HETATM    4  S1  UNL     1       1.137  -0.203   0.088  1.00  0.00           S  
HETATM    5  C3  UNL     1      -0.301   0.893   0.227  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.501   0.165  -0.239  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.344  -0.602   0.528  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.317  -1.082  -0.319  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.025  -0.587  -1.572  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.944   0.142  -1.467  1.00  0.00           O  
HETATM   11  H1  UNL     1       4.786   0.650   0.578  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.078  -0.656   1.569  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.927  -0.777  -0.230  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.444   1.258   1.264  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.099   1.780  -0.441  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.264  -0.799   1.614  1.00  0.00           H  
HETATM   17  H7  UNL     1      -4.137  -1.725  -0.017  1.00  0.00           H  
HETATM   18  H8  UNL     1      -3.626  -0.796  -2.470  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   14   15
CONECT    6    7    7   10
CONECT    7    8   16
CONECT    8    9    9   17
CONECT    9   10   18
END
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SMILES for HMDB0035088 (Furfuryl thioacetate)

CC(=O)SCC1=CC=CO1
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INCHI for HMDB0035088 (Furfuryl thioacetate)

InChI=1S/C7H8O2S/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Furfuryl thioacetic acidGenerator
Acetic acid, thio-, S-furfuryl esterHMDB
Ethanethioic acid, S-(2-furanylmethyl) esterHMDB
FEMA 3162HMDB
Furfurylthiol acetateHMDB
S-(2-Furanylmethyl) ethanethioateHMDB
S-(2-Furanylmethyl)ethanethioate, 9ciHMDB
S-(2-Furylmethyl) ethanethioateHMDB
S-Furfuryl ethanethioateHMDB
S-Furfuryl thioacetateHMDB
1-{[(furan-2-yl)methyl]sulphanyl}ethan-1-oneGenerator
Chemical FormulaC7H8O2S
Average Molecular Weight156.202
Monoisotopic Molecular Weight156.02450019
IUPAC Name1-[(furan-2-ylmethyl)sulfanyl]ethan-1-one
Traditional Name1-[(furan-2-ylmethyl)sulfanyl]ethanone
CAS Registry Number13678-68-7
SMILES
CC(=O)SCC1=CC=CO1
InChI Identifier
InChI=1S/C7H8O2S/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3
InChI KeyLQOUTUIIYXYBQW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Oxacycle
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point90.00 to 92.00 °C. @ 12.00 mm HgThe Good Scents Company Information System
Water Solubility5513 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.503 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.13 g/LALOGPS
logP1.07ALOGPS
logP1.2ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity40.92 m³·mol⁻¹ChemAxon
Polarizability15.94 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
DarkChem[M+H]+133.43331661259
DarkChem[M-H]-128.64131661259
DeepCCS[M+H]+132.42330932474
DeepCCS[M-H]-130.26430932474
DeepCCS[M-2H]-165.97130932474
DeepCCS[M+Na]+140.7130932474
AllCCS[M+H]+130.032859911
AllCCS[M+H-H2O]+125.632859911
AllCCS[M+NH4]+134.132859911
AllCCS[M+Na]+135.332859911
AllCCS[M-H]-131.532859911
AllCCS[M+Na-2H]-133.332859911
AllCCS[M+HCOO]-135.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Furfuryl thioacetateCC(=O)SCC1=CC=CO11831.5Standard polar33892256
Furfuryl thioacetateCC(=O)SCC1=CC=CO11208.2Standard non polar33892256
Furfuryl thioacetateCC(=O)SCC1=CC=CO11171.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Furfuryl thioacetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9200000000-1bb619c0a682b157dfb52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Furfuryl thioacetate 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 - Furfuryl thioacetate 10V, Positive-QTOFsplash10-0aor-0900000000-81c85a2e16b7d620ef112016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl thioacetate 20V, Positive-QTOFsplash10-0ap0-1900000000-72051f00c579a20b3a1f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl thioacetate 40V, Positive-QTOFsplash10-03yi-9800000000-19fba68d31590aa2842b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl thioacetate 10V, Negative-QTOFsplash10-08fr-0900000000-c84b72773eef77a0956e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl thioacetate 20V, Negative-QTOFsplash10-03dl-4900000000-fc3058d942dbd0842ca12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl thioacetate 40V, Negative-QTOFsplash10-0006-9100000000-2fc3da2b000f4820c5bc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl thioacetate 10V, Positive-QTOFsplash10-0006-9000000000-28c036d88d04ddc502aa2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl thioacetate 20V, Positive-QTOFsplash10-000x-9100000000-40fdad108c6553cbd8042021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl thioacetate 40V, Positive-QTOFsplash10-0006-9000000000-c0c5871a4660646b783e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl thioacetate 10V, Negative-QTOFsplash10-08fr-0900000000-8a427ff047093f0007772021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl thioacetate 20V, Negative-QTOFsplash10-03di-3900000000-6afb0435ce252cfe59582021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl thioacetate 40V, Negative-QTOFsplash10-0aor-9100000000-ee249e85d7985ee4527e2021-09-24Wishart 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 IDFDB013715
KNApSAcK IDNot Available
Chemspider ID55565
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61660
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1024401
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.. .