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Showing metabocard for (+/-)-1-Phenylethylmercaptan (HMDB0032467)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:57 UTC
Update Date2023-02-21 17:22:13 UTC
HMDB IDHMDB0032467
Secondary Accession Numbers
  • HMDB32467
Metabolite Identification
Common Name(+/-)-1-Phenylethylmercaptan
Description(+/-)-1-Phenylethylmercaptan, also known as 1-phenylethanethiol or alpha-methyl-benzenemethanethiol, 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. Based on a literature review very few articles have been published on (+/-)-1-Phenylethylmercaptan.
Structure
Data?1677000133
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032467 ((+/-)-1-Phenylethylmercaptan)


  Mrv0541 05061306322D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032467 ((+/-)-1-Phenylethylmercaptan)

HMDB0032467
     RDKit          3D
(+/-)-1-Phenylethylmercaptan
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.2907   -0.7836   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496    0.0072    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2556    1.6806    0.5072 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    0.0138    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743    0.5269   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394    0.5005   -1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008   -0.0438   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -0.5588    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -0.5335    1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811   -0.2175   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -1.8179   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3663   -0.7801   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959   -0.4531    1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921    2.5931   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961    0.9540   -1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870    0.9119   -1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735   -0.0590   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726   -0.9869    1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398   -0.9535    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
Download

3D SDF for HMDB0032467 ((+/-)-1-Phenylethylmercaptan)


  Mrv0541 05061306322D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032467

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(S)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10S/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3

> <INCHI_KEY>
QZZBJCFNHPYNKO-UHFFFAOYSA-N

> <FORMULA>
C8H10S

> <MOLECULAR_WEIGHT>
138.23

> <EXACT_MASS>
138.05032101

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.751487936272563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-phenylethane-1-thiol

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.770062505

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.82657278056448

> <JCHEM_PKA_STRONGEST_BASIC>
-9.827318026071982

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
43.3705

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-phenylethanethiol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032467 ((+/-)-1-Phenylethylmercaptan)

HMDB0032467
     RDKit          3D
(+/-)-1-Phenylethylmercaptan
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.2907   -0.7836   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496    0.0072    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2556    1.6806    0.5072 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    0.0138    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743    0.5269   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394    0.5005   -1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008   -0.0438   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -0.5588    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -0.5335    1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811   -0.2175   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -1.8179   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3663   -0.7801   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959   -0.4531    1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921    2.5931   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961    0.9540   -1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870    0.9119   -1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735   -0.0590   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726   -0.9869    1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398   -0.9535    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0032467 ((+/-)-1-Phenylethylmercaptan)

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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       2.667   4.620   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    8                                                       
CONECT    7    1    8    9                                                  
CONECT    8    5    6    7                                                  
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0032467 ((+/-)-1-Phenylethylmercaptan)

COMPND    HMDB0032467
HETATM    1  C1  UNL     1       2.291  -0.784  -0.565  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.550   0.007   0.507  1.00  0.00           C  
HETATM    3  S1  UNL     1       2.256   1.681   0.507  1.00  0.00           S  
HETATM    4  C3  UNL     1       0.095   0.014   0.256  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.474   0.527  -0.867  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.839   0.500  -1.038  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.701  -0.044  -0.086  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.103  -0.559   1.045  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.735  -0.534   1.218  1.00  0.00           C  
HETATM   10  H1  UNL     1       2.181  -0.218  -1.505  1.00  0.00           H  
HETATM   11  H2  UNL     1       1.903  -1.818  -0.648  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.366  -0.780  -0.292  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.796  -0.453   1.471  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.392   2.593  -0.141  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.196   0.954  -1.615  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.287   0.912  -1.937  1.00  0.00           H  
HETATM   17  H8  UNL     1      -3.773  -0.059  -0.231  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.773  -0.987   1.795  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.340  -0.953   2.126  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4   13
CONECT    3   14
CONECT    4    5    5    9
CONECT    5    6   15
CONECT    6    7    7   16
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   19
END
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SMILES for HMDB0032467 ((+/-)-1-Phenylethylmercaptan)

CC(S)C1=CC=CC=C1
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INCHI for HMDB0032467 ((+/-)-1-Phenylethylmercaptan)

InChI=1S/C8H10S/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
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Synonyms
ValueSource
1-PhenylethanethiolHMDB
alpha-Methyl-(S)-benzenemethanethiolHMDB
alpha-Methyl-benzenemethanethiolHMDB
Chemical FormulaC8H10S
Average Molecular Weight138.23
Monoisotopic Molecular Weight138.05032101
IUPAC Name1-phenylethane-1-thiol
Traditional Name1-phenylethanethiol
CAS Registry Number6263-65-6
SMILES
CC(S)C1=CC=CC=C1
InChI Identifier
InChI=1S/C8H10S/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
InChI KeyQZZBJCFNHPYNKO-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
  • Alkylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP3.08ALOGPS
logP2.77ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)9.83ChemAxon
pKa (Strongest Basic)-9.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.37 m³·mol⁻¹ChemAxon
Polarizability15.75 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]+128.66231661259
DarkChem[M-H]-124.54531661259
DeepCCS[M+H]+129.07630932474
DeepCCS[M-H]-125.71530932474
DeepCCS[M-2H]-162.91930932474
DeepCCS[M+Na]+138.04530932474
AllCCS[M+H]+126.432859911
AllCCS[M+H-H2O]+121.632859911
AllCCS[M+NH4]+130.832859911
AllCCS[M+Na]+132.132859911
AllCCS[M-H]-126.932859911
AllCCS[M+Na-2H]-129.032859911
AllCCS[M+HCOO]-131.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(+/-)-1-PhenylethylmercaptanCC(S)C1=CC=CC=C11610.8Standard polar33892256
(+/-)-1-PhenylethylmercaptanCC(S)C1=CC=CC=C11096.3Standard non polar33892256
(+/-)-1-PhenylethylmercaptanCC(S)C1=CC=CC=C11157.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(+/-)-1-Phenylethylmercaptan,1TMS,isomer #1CC(S[Si](C)(C)C)C1=CC=CC=C11353.7Semi standard non polar33892256
(+/-)-1-Phenylethylmercaptan,1TMS,isomer #1CC(S[Si](C)(C)C)C1=CC=CC=C11249.8Standard non polar33892256
(+/-)-1-Phenylethylmercaptan,1TBDMS,isomer #1CC(S[Si](C)(C)C(C)(C)C)C1=CC=CC=C11575.6Semi standard non polar33892256
(+/-)-1-Phenylethylmercaptan,1TBDMS,isomer #1CC(S[Si](C)(C)C(C)(C)C)C1=CC=CC=C11474.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-1-Phenylethylmercaptan GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pdr-7900000000-e0faa31821c8d10f11c92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-1-Phenylethylmercaptan 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 - (+/-)-1-Phenylethylmercaptan 10V, Positive-QTOFsplash10-000i-0900000000-a682f500a6ff5ec5a1b82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Phenylethylmercaptan 20V, Positive-QTOFsplash10-000i-1900000000-67fb2bfe2b2f98b11ff72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Phenylethylmercaptan 40V, Positive-QTOFsplash10-0ab9-9800000000-eb06eb0136283716b3382016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Phenylethylmercaptan 10V, Negative-QTOFsplash10-0f79-0900000000-3f961a27b08cde5eb4512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Phenylethylmercaptan 20V, Negative-QTOFsplash10-0f79-0900000000-92c1bbe8f10e1b58adef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Phenylethylmercaptan 40V, Negative-QTOFsplash10-00ai-9600000000-7a4648a3c6d3d25a3aff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Phenylethylmercaptan 10V, Negative-QTOFsplash10-000i-2900000000-ab17622a86f6d111ea852021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Phenylethylmercaptan 20V, Negative-QTOFsplash10-0fc0-9600000000-95b9fa6c655920824b772021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Phenylethylmercaptan 40V, Negative-QTOFsplash10-001i-9000000000-b411d8833f2c9bd596be2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Phenylethylmercaptan 10V, Positive-QTOFsplash10-0a4i-0900000000-1a6c6c89416080b550fe2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Phenylethylmercaptan 20V, Positive-QTOFsplash10-0a4i-3900000000-77ac0a6f529f339825ef2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-1-Phenylethylmercaptan 40V, Positive-QTOFsplash10-004i-9100000000-db40ca681709878963212021-09-24Wishart 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+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 IDFDB010072
KNApSAcK IDNot Available
Chemspider ID125136
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound141850
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .