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Showing metabocard for 5-Methyl-2-furanmethanethiol (HMDB0039800)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:20:16 UTC
Update Date2023-02-21 17:27:10 UTC
HMDB IDHMDB0039800
Secondary Accession Numbers
  • HMDB39800
Metabolite Identification
Common Name5-Methyl-2-furanmethanethiol
Description5-Methyl-2-furanmethanethiol 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. 5-Methyl-2-furanmethanethiol is a coffee, roasted, and sulfurous tasting compound. 5-Methyl-2-furanmethanethiol has been detected, but not quantified in, several different foods, such as oyster mushrooms (Pleurotus ostreatus), cereals and cereal products, breakfast cereal, coffee and coffee products, and common mushrooms (Agaricus bisporus). This could make 5-methyl-2-furanmethanethiol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Methyl-2-furanmethanethiol.
Structure
Data?1677000430
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039800 (5-Methyl-2-furanmethanethiol)


  Mrv0541 05061311242D          

  8  8  0  0  0  0            999 V2000
   -0.3297   -0.8227    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
    0.5678    1.9393    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    1.1143    0.0000 C   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
  5  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
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3D MOL for HMDB0039800 (5-Methyl-2-furanmethanethiol)

HMDB0039800
     RDKit          3D
5-Methyl-2-furanmethanethiol
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.7253    0.4503    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324    0.0131    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855   -1.2787   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820   -1.2761   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    0.0290   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196    0.4572   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456    0.3023    1.1653 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482    0.7549    0.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3446   -0.3902    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604    1.2718    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052    0.9274   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -2.1110   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844   -2.1265   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449    1.5465   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158   -0.0764   -1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7027    1.5064    1.6097 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  2  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
M  END
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3D SDF for HMDB0039800 (5-Methyl-2-furanmethanethiol)


  Mrv0541 05061311242D          

  8  8  0  0  0  0            999 V2000
   -0.3297   -0.8227    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
    0.5678    1.9393    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    1.1143    0.0000 C   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
  5  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039800

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(CS)O1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8OS/c1-5-2-3-6(4-8)7-5/h2-3,8H,4H2,1H3

> <INCHI_KEY>
MGLMZOFGBDYNMH-UHFFFAOYSA-N

> <FORMULA>
C6H8OS

> <MOLECULAR_WEIGHT>
128.192

> <EXACT_MASS>
128.029585568

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.0617811878289

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5-methylfuran-2-yl)methanethiol

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.5611659516666663

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.712481599968374

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8138533609042207

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
36.597100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-methylfuran-2-yl)methanethiol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039800 (5-Methyl-2-furanmethanethiol)

HMDB0039800
     RDKit          3D
5-Methyl-2-furanmethanethiol
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.7253    0.4503    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324    0.0131    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855   -1.2787   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820   -1.2761   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    0.0290   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196    0.4572   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456    0.3023    1.1653 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482    0.7549    0.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3446   -0.3902    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604    1.2718    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052    0.9274   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -2.1110   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844   -2.1265   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449    1.5465   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158   -0.0764   -1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7027    1.5064    1.6097 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  2  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
M  END
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PDB for HMDB0039800 (5-Methyl-2-furanmethanethiol)

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      -0.615  -1.536   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       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0      -0.274   4.390   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    3    5                                                       
CONECT    3    2    6                                                       
CONECT    4    6    8                                                       
CONECT    5    1    2    7                                                  
CONECT    6    3    4    7                                                  
CONECT    7    5    6                                                       
CONECT    8    4                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0039800 (5-Methyl-2-furanmethanethiol)

COMPND    HMDB0039800
HETATM    1  C1  UNL     1      -2.725   0.450   0.484  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.332   0.013   0.149  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.985  -1.279  -0.194  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.382  -1.276  -0.428  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.792   0.029  -0.211  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.220   0.457  -0.362  1.00  0.00           C  
HETATM    7  S1  UNL     1       3.146   0.302   1.165  1.00  0.00           S  
HETATM    8  O1  UNL     1      -0.248   0.755   0.126  1.00  0.00           O  
HETATM    9  H1  UNL     1      -3.345  -0.390   0.795  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.660   1.272   1.238  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.205   0.927  -0.417  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.686  -2.111  -0.257  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.984  -2.127  -0.718  1.00  0.00           H  
HETATM   14  H6  UNL     1       2.245   1.547  -0.657  1.00  0.00           H  
HETATM   15  H7  UNL     1       2.716  -0.076  -1.208  1.00  0.00           H  
HETATM   16  H8  UNL     1       3.703   1.506   1.610  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    8
CONECT    3    4   12
CONECT    4    5    5   13
CONECT    5    6    8
CONECT    6    7   14   15
CONECT    7   16
END
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SMILES for HMDB0039800 (5-Methyl-2-furanmethanethiol)

CC1=CC=C(CS)O1
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INCHI for HMDB0039800 (5-Methyl-2-furanmethanethiol)

InChI=1S/C6H8OS/c1-5-2-3-6(4-8)7-5/h2-3,8H,4H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(5-Methyl-2-furyl)methanethiolHMDB
2-(Mercaptomethyl)-5-methylfuranHMDB
2-Methyl-5-thiomethylfuranHMDB
5-Methyl-2-furfurylmercaptanHMDB
5-Methyl-2-furfurylthiolHMDB
5-Methylfurfuryl mercaptanHMDB
Chemical FormulaC6H8OS
Average Molecular Weight128.192
Monoisotopic Molecular Weight128.029585568
IUPAC Name(5-methylfuran-2-yl)methanethiol
Traditional Name(5-methylfuran-2-yl)methanethiol
CAS Registry Number59303-05-8
SMILES
CC1=CC=C(CS)O1
InChI Identifier
InChI=1S/C6H8OS/c1-5-2-3-6(4-8)7-5/h2-3,8H,4H2,1H3
InChI KeyMGLMZOFGBDYNMH-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
  • Oxacycle
  • Alkylthiol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • 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 Point177.00 to 179.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP1.766 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.17 g/LALOGPS
logP2.07ALOGPS
logP1.56ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)9.71ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.6 m³·mol⁻¹ChemAxon
Polarizability14.06 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]+125.79231661259
DarkChem[M-H]-123.08231661259
DeepCCS[M+H]+142.89330932474
DeepCCS[M-H]-140.36830932474
DeepCCS[M-2H]-176.35930932474
DeepCCS[M+Na]+151.61430932474
AllCCS[M+H]+123.332859911
AllCCS[M+H-H2O]+118.532859911
AllCCS[M+NH4]+127.932859911
AllCCS[M+Na]+129.232859911
AllCCS[M-H]-124.532859911
AllCCS[M+Na-2H]-127.032859911
AllCCS[M+HCOO]-129.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Methyl-2-furanmethanethiolCC1=CC=C(CS)O11492.7Standard polar33892256
5-Methyl-2-furanmethanethiolCC1=CC=C(CS)O11006.1Standard non polar33892256
5-Methyl-2-furanmethanethiolCC1=CC=C(CS)O1984.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Methyl-2-furanmethanethiol,1TMS,isomer #1CC1=CC=C(CS[Si](C)(C)C)O11278.6Semi standard non polar33892256
5-Methyl-2-furanmethanethiol,1TMS,isomer #1CC1=CC=C(CS[Si](C)(C)C)O11216.9Standard non polar33892256
5-Methyl-2-furanmethanethiol,1TBDMS,isomer #1CC1=CC=C(CS[Si](C)(C)C(C)(C)C)O11522.3Semi standard non polar33892256
5-Methyl-2-furanmethanethiol,1TBDMS,isomer #1CC1=CC=C(CS[Si](C)(C)C(C)(C)C)O11443.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methyl-2-furanmethanethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-002b-9200000000-da48b4d1b8f306bd513d2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methyl-2-furanmethanethiol 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 - 5-Methyl-2-furanmethanethiol 10V, Positive-QTOFsplash10-004i-0900000000-9aecf5a00fb4df7125922016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-furanmethanethiol 20V, Positive-QTOFsplash10-004i-9800000000-e8d8a776b46a3b1c97852016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-furanmethanethiol 40V, Positive-QTOFsplash10-0uea-9100000000-c5e3d37dcaed7587b2262016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-furanmethanethiol 10V, Negative-QTOFsplash10-004i-5900000000-73aa60f630af85359fa22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-furanmethanethiol 20V, Negative-QTOFsplash10-004i-9700000000-3457732c2321bd55879d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-furanmethanethiol 40V, Negative-QTOFsplash10-0uyl-9000000000-25e5abc6fc3a4c9b2d352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-furanmethanethiol 10V, Positive-QTOFsplash10-004j-9500000000-cc289fc3df24c09f86b22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-furanmethanethiol 20V, Positive-QTOFsplash10-0002-9000000000-2ee4c784bb98aa8449172021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-furanmethanethiol 40V, Positive-QTOFsplash10-0ug1-9000000000-b06d56cff1c7ae475d3b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-furanmethanethiol 10V, Negative-QTOFsplash10-004i-5900000000-fd181ac35fba8c50d0f02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-furanmethanethiol 20V, Negative-QTOFsplash10-001i-9100000000-5f64e89ea5e235963f282021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-furanmethanethiol 40V, Negative-QTOFsplash10-0a59-9000000000-7fbf8de4b94ab6ca35e92021-09-22Wishart 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 IDFDB019450
KNApSAcK IDNot Available
Chemspider ID455235
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound521873
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1552211
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.. .