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Showing metabocard for Methylthiomethylmercaptan (HMDB0032428)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:45 UTC
Update Date2023-02-21 17:22:08 UTC
HMDB IDHMDB0032428
Secondary Accession Numbers
  • HMDB32428
Metabolite Identification
Common NameMethylthiomethylmercaptan
DescriptionMethylthiomethylmercaptan, also known as (methylthio)methanethiol or MESCH2SH, belongs to the class of organic compounds known as hemiacetals. Hemiacetals are compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen ). Based on a literature review very few articles have been published on Methylthiomethylmercaptan.
Structure
Data?1677000128
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032428 (Methylthiomethylmercaptan)


  Mrv0541 05061306312D          

  4  3  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
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3D MOL for HMDB0032428 (Methylthiomethylmercaptan)

HMDB0032428
     RDKit          3D
Methylthiomethylmercaptan
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.8214   -0.2202    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023    0.1256    1.4630 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    0.5265    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -1.0113    0.1783 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519   -0.3161    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132    0.6069   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329   -1.1839   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975    1.3046    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    0.9049   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279   -0.7369    0.2055 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
M  END
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3D SDF for HMDB0032428 (Methylthiomethylmercaptan)


  Mrv0541 05061306312D          

  4  3  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032428

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCS

> <INCHI_IDENTIFIER>
InChI=1S/C2H6S2/c1-4-2-3/h3H,2H2,1H3

> <INCHI_KEY>
IXBUFAUQDFHNGI-UHFFFAOYSA-N

> <FORMULA>
C2H6S2

> <MOLECULAR_WEIGHT>
94.199

> <EXACT_MASS>
93.991091572

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.271274426148462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(methylsulfanyl)methanethiol

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.430204009

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.691354687702866

> <JCHEM_PKA_STRONGEST_BASIC>
-9.928115488355814

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
26.356500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(methylsulfanyl)methanethiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032428 (Methylthiomethylmercaptan)

HMDB0032428
     RDKit          3D
Methylthiomethylmercaptan
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.8214   -0.2202    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023    0.1256    1.4630 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    0.5265    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -1.0113    0.1783 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519   -0.3161    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132    0.6069   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329   -1.1839   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975    1.3046    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    0.9049   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279   -0.7369    0.2055 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
M  END
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PDB for HMDB0032428 (Methylthiomethylmercaptan)

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      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       2.310   1.334   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    3    4                                                       
CONECT    3    2                                                            
CONECT    4    1    2                                                       
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0032428 (Methylthiomethylmercaptan)

COMPND    HMDB0032428
HETATM    1  C1  UNL     1      -1.821  -0.220   0.400  1.00  0.00           C  
HETATM    2  S1  UNL     1      -0.402   0.126   1.463  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.994   0.527   0.360  1.00  0.00           C  
HETATM    4  S2  UNL     1       1.959  -1.011   0.178  1.00  0.00           S  
HETATM    5  H1  UNL     1      -2.752  -0.316   1.008  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.913   0.607  -0.330  1.00  0.00           H  
HETATM    7  H3  UNL     1      -1.633  -1.184  -0.126  1.00  0.00           H  
HETATM    8  H4  UNL     1       1.598   1.305   0.853  1.00  0.00           H  
HETATM    9  H5  UNL     1       0.643   0.905  -0.622  1.00  0.00           H  
HETATM   10  H6  UNL     1       3.328  -0.737   0.206  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3
CONECT    3    4    8    9
CONECT    4   10
END
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SMILES for HMDB0032428 (Methylthiomethylmercaptan)

CSCS
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INCHI for HMDB0032428 (Methylthiomethylmercaptan)

InChI=1S/C2H6S2/c1-4-2-3/h3H,2H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
MethylsulfanylmethanethiolHMDB
(Methylsulphanyl)methanethiolHMDB
(Methylthio)methanethiolHMDB
MeSCH2SHHMDB
Chemical FormulaC2H6S2
Average Molecular Weight94.199
Monoisotopic Molecular Weight93.991091572
IUPAC Name(methylsulfanyl)methanethiol
Traditional Name(methylsulfanyl)methanethiol
CAS Registry Number29414-47-9
SMILES
CSCS
InChI Identifier
InChI=1S/C2H6S2/c1-4-2-3/h3H,2H2,1H3
InChI KeyIXBUFAUQDFHNGI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hemiacetals. Hemiacetals are compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentHemiacetals
Alternative Parents
Substituents
  • Hemiacetal
  • Dithiohemiacetal
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Alkylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility4.61 g/LALOGPS
logP1.22ALOGPS
logP1.43ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)9.69ChemAxon
pKa (Strongest Basic)-9.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.36 m³·mol⁻¹ChemAxon
Polarizability10.27 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]+116.34631661259
DarkChem[M-H]-109.43431661259
DeepCCS[M+H]+121.04330932474
DeepCCS[M-H]-119.21830932474
DeepCCS[M-2H]-154.60930932474
DeepCCS[M+Na]+128.23630932474
AllCCS[M+H]+122.232859911
AllCCS[M+H-H2O]+118.132859911
AllCCS[M+NH4]+126.132859911
AllCCS[M+Na]+127.232859911
AllCCS[M-H]-156.332859911
AllCCS[M+Na-2H]-163.232859911
AllCCS[M+HCOO]-170.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.87 minutes32390414
Predicted by Siyang on May 30, 202212.2213 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.94 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid179.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1602.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid606.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid233.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid449.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid290.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid535.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid635.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)746.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1130.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid398.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1227.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid452.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid434.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate723.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA524.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water207.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MethylthiomethylmercaptanCSCS1307.5Standard polar33892256
MethylthiomethylmercaptanCSCS740.4Standard non polar33892256
MethylthiomethylmercaptanCSCS810.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methylthiomethylmercaptan,1TMS,isomer #1CSCS[Si](C)(C)C1035.4Semi standard non polar33892256
Methylthiomethylmercaptan,1TMS,isomer #1CSCS[Si](C)(C)C909.9Standard non polar33892256
Methylthiomethylmercaptan,1TBDMS,isomer #1CSCS[Si](C)(C)C(C)(C)C1278.2Semi standard non polar33892256
Methylthiomethylmercaptan,1TBDMS,isomer #1CSCS[Si](C)(C)C(C)(C)C1159.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methylthiomethylmercaptan GC-MS (Non-derivatized) - 70eV, Positivesplash10-01r7-9000000000-e7f26fdb85c6e47fd9032017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylthiomethylmercaptan 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 - Methylthiomethylmercaptan 10V, Positive-QTOFsplash10-0006-9000000000-9e59a12210f002fa8e662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylthiomethylmercaptan 20V, Positive-QTOFsplash10-0006-9000000000-f94c10a65e0f8a2b60f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylthiomethylmercaptan 40V, Positive-QTOFsplash10-004j-9000000000-ef1c0210f1cc15f2f9e12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylthiomethylmercaptan 10V, Negative-QTOFsplash10-0002-9000000000-840b596db4739d0a9b0d2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylthiomethylmercaptan 20V, Negative-QTOFsplash10-0005-9000000000-80d4d8e2b7be2e1a3f802016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylthiomethylmercaptan 40V, Negative-QTOFsplash10-0002-9000000000-9cd84fcb2c42756f3fbb2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylthiomethylmercaptan 10V, Positive-QTOFsplash10-03di-9000000000-f331b9f23ec0308112a02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylthiomethylmercaptan 20V, Positive-QTOFsplash10-03di-9000000000-ff9c437be9955d96c16e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylthiomethylmercaptan 40V, Positive-QTOFsplash10-03di-9000000000-ff9c437be9955d96c16e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylthiomethylmercaptan 10V, Negative-QTOFsplash10-0006-9000000000-312d97d5a4cbf3afb8442021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylthiomethylmercaptan 20V, Negative-QTOFsplash10-0006-9000000000-312d97d5a4cbf3afb8442021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylthiomethylmercaptan 40V, Negative-QTOFsplash10-004i-9000000000-4a6d92e15793f98131282021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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
  • 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 IDFDB009871
KNApSAcK IDNot Available
Chemspider ID109107
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122370
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.. .