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Showing metabocard for Benzyl methyl disulfide (HMDB0040590)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:09:03 UTC
Update Date2023-02-21 17:28:23 UTC
HMDB IDHMDB0040590
Secondary Accession Numbers
  • HMDB40590
Metabolite Identification
Common NameBenzyl methyl disulfide
DescriptionBenzyl methyl disulfide belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Benzyl methyl disulfide is a cabbage, green, and metallic tasting compound. Benzyl methyl disulfide has been detected, but not quantified in, a few different foods, such as cocoa and cocoa products, cocoa beans (Theobroma cacao), and nuts. This could make benzyl methyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Benzyl methyl disulfide.
Structure
Data?1677000503
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040590 (Benzyl methyl disulfide)


  Mrv0541 02241217232D          

 10 10  0  0  0  0            999 V2000
   -0.7435   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048    0.8258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for HMDB0040590 (Benzyl methyl disulfide)

HMDB0040590
     RDKit          3D
Benzyl methyl disulfide
 20 20  0  0  0  0  0  0  0  0999 V2000
    4.4066   -0.3827    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482   -1.7315    0.7092 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212   -0.8969    1.0495 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314   -0.7012   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269   -0.1197   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -0.9287   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703   -0.3708   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171    0.9981   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231    1.8431   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    1.2405   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    0.2134   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465   -0.8201    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3658    0.2673    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -0.1211   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839   -1.7179   -1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126   -2.0220   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522   -1.0131    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859    1.4206   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    2.9164   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    1.9262   -0.5564 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
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
Download

3D SDF for HMDB0040590 (Benzyl methyl disulfide)


  Mrv0541 02241217232D          

 10 10  0  0  0  0            999 V2000
   -0.7435   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048    0.8258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040590

> <DATABASE_NAME>
hmdb

> <SMILES>
CSSCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10S2/c1-9-10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3

> <INCHI_KEY>
NWYGPVZOBBHKLI-UHFFFAOYSA-N

> <FORMULA>
C8H10S2

> <MOLECULAR_WEIGHT>
170.295

> <EXACT_MASS>
170.0223917

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.752365605723867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(methyldisulfanyl)methyl]benzene

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.0489045483333337

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
51.732

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disulfide, methyl phenylmethyl

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040590 (Benzyl methyl disulfide)

HMDB0040590
     RDKit          3D
Benzyl methyl disulfide
 20 20  0  0  0  0  0  0  0  0999 V2000
    4.4066   -0.3827    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482   -1.7315    0.7092 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212   -0.8969    1.0495 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314   -0.7012   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269   -0.1197   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -0.9287   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703   -0.3708   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171    0.9981   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231    1.8431   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    1.2405   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    0.2134   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465   -0.8201    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3658    0.2673    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -0.1211   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839   -1.7179   -1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126   -2.0220   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522   -1.0131    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859    1.4206   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    2.9164   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    1.9262   -0.5564 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
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0040590 (Benzyl methyl disulfide)

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  C   UNK     0      -1.388  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.388   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.622   1.541   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.011   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.011  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.622  -1.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.001   1.541   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       1.388   0.770   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0       2.622   1.541   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0       4.011   0.770   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    2    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0040590 (Benzyl methyl disulfide)

COMPND    HMDB0040590
HETATM    1  C1  UNL     1       4.407  -0.383   0.497  1.00  0.00           C  
HETATM    2  S1  UNL     1       3.248  -1.731   0.709  1.00  0.00           S  
HETATM    3  S2  UNL     1       1.321  -0.897   1.050  1.00  0.00           S  
HETATM    4  C2  UNL     1       0.531  -0.701  -0.568  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.827  -0.120  -0.409  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.919  -0.929  -0.244  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.170  -0.371  -0.098  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.317   0.998  -0.119  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.223   1.843  -0.285  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.991   1.241  -0.427  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.259   0.213  -0.405  1.00  0.00           H  
HETATM   12  H2  UNL     1       5.446  -0.820   0.485  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.366   0.267   1.411  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.156  -0.121  -1.272  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.384  -1.718  -1.002  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.813  -2.022  -0.226  1.00  0.00           H  
HETATM   17  H7  UNL     1      -4.052  -1.013   0.035  1.00  0.00           H  
HETATM   18  H8  UNL     1      -4.286   1.421  -0.006  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.373   2.916  -0.297  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.148   1.926  -0.556  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3
CONECT    3    4
CONECT    4    5   14   15
CONECT    5    6    6   10
CONECT    6    7   16
CONECT    7    8    8   17
CONECT    8    9   18
CONECT    9   10   10   19
CONECT   10   20
END
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SMILES for HMDB0040590 (Benzyl methyl disulfide)

CSSCC1=CC=CC=C1
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INCHI for HMDB0040590 (Benzyl methyl disulfide)

InChI=1S/C8H10S2/c1-9-10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Benzyl methyl disulphideGenerator
BenzyldithiomethaneHMDB
Disulfide, benzyl methylHMDB
Disulfide, methyl phenylmethylHMDB
FEMA 3504HMDB
Methyl benzyl disulfideHMDB
Methyl phenylmethyl disulfideHMDB
Methyl phenylmethyl disulfide, 9ciHMDB
Nonsymmetrical disulfide analogHMDB
[(Methyldisulfanyl)methyl]benzeneHMDB
[(Methyldisulphanyl)methyl]benzeneGenerator
Chemical FormulaC8H10S2
Average Molecular Weight170.295
Monoisotopic Molecular Weight170.0223917
IUPAC Name[(methyldisulfanyl)methyl]benzene
Traditional Namedisulfide, methyl phenylmethyl
CAS Registry Number699-10-5
SMILES
CSSCC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H10S2/c1-9-10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChI KeyNWYGPVZOBBHKLI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Dialkyldisulfide
  • Organic disulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point61.00 to 62.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point195.00 to 197.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility53.61 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.633 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.096 g/LALOGPS
logP2.83ALOGPS
logP3.05ChemAxon
logS-3.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.73 m³·mol⁻¹ChemAxon
Polarizability18.75 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+135.16231661259
DarkChem[M-H]-132.03831661259
DeepCCS[M+H]+129.05530932474
DeepCCS[M-H]-125.98130932474
DeepCCS[M-2H]-162.95530932474
DeepCCS[M+Na]+137.85730932474
AllCCS[M+H]+131.932859911
AllCCS[M+H-H2O]+127.532859911
AllCCS[M+NH4]+135.932859911
AllCCS[M+Na]+137.132859911
AllCCS[M-H]-133.732859911
AllCCS[M+Na-2H]-135.332859911
AllCCS[M+HCOO]-137.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Benzyl methyl disulfideCSSCC1=CC=CC=C12135.4Standard polar33892256
Benzyl methyl disulfideCSSCC1=CC=CC=C11368.8Standard non polar33892256
Benzyl methyl disulfideCSSCC1=CC=CC=C11424.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Benzyl methyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-c1cb11117a79d640d45a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzyl methyl disulfide 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 - Benzyl methyl disulfide 10V, Positive-QTOFsplash10-00di-3900000000-c44cabb1ee0883d23c0f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl disulfide 20V, Positive-QTOFsplash10-00dl-7900000000-6d14c91312878f161afd2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl disulfide 40V, Positive-QTOFsplash10-0006-9000000000-12d2672101f44fa56af42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl disulfide 10V, Negative-QTOFsplash10-016r-6900000000-707ae5307f60ce98e1ff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl disulfide 20V, Negative-QTOFsplash10-00dm-9600000000-f1fd6845062cc25fb8002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl disulfide 40V, Negative-QTOFsplash10-00di-9700000000-a5156683fbba1a04486f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl disulfide 10V, Positive-QTOFsplash10-0006-9000000000-47d2029de8830d06652e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl disulfide 20V, Positive-QTOFsplash10-006x-9500000000-4e1174a62dfe08cd03872021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl disulfide 40V, Positive-QTOFsplash10-0006-9000000000-017e4830edf72dfd1d5c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl disulfide 10V, Negative-QTOFsplash10-00xs-4900000000-f1cfc925ab5940b2f2c82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl disulfide 20V, Negative-QTOFsplash10-0002-9000000000-74bb5066a347a95725472021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl disulfide 40V, Negative-QTOFsplash10-004i-9200000000-09e9bb32e1c8379b97862021-09-23Wishart 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
  • Membrane
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 IDFDB020373
KNApSAcK IDNot Available
Chemspider ID12254
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12779
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036551
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.. .