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Showing metabocard for (E)-4-Isothiocyanato-1-(methylthio)-1-butene (HMDB0031576)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:09 UTC
Update Date2023-02-21 17:20:53 UTC
HMDB IDHMDB0031576
Secondary Accession Numbers
  • HMDB31576
Metabolite Identification
Common Name(E)-4-Isothiocyanato-1-(methylthio)-1-butene
Description(E)-4-Isothiocyanato-1-(methylthio)-1-butene belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. Based on a literature review very few articles have been published on (E)-4-Isothiocyanato-1-(methylthio)-1-butene.
Structure
Data?1677000053
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031576 ((E)-4-Isothiocyanato-1-(methylthio)-1-butene)


  Mrv0541 02241210232D          

  9  8  0  0  0  0            999 V2000
    0.3296   -1.1134    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.0309    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031576 ((E)-4-Isothiocyanato-1-(methylthio)-1-butene)

HMDB0031576
     RDKit          3D
(E)-4-Isothiocyanato-1-(methylthio)-1-butene
 18 17  0  0  0  0  0  0  0  0999 V2000
    3.6884    0.0880    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   -0.2843    0.8774 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696    0.6882   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311    0.2696   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -1.0858    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893   -0.8093    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9614   -0.2033    0.0593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567    0.9419    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632    2.2377    0.6447 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -0.3501   -0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7973    1.1901    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3896   -0.2115    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990    1.6664   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771    0.8805   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -1.7275   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -1.5125    0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -1.7306    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583   -0.0474    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
M  END
Download

3D SDF for HMDB0031576 ((E)-4-Isothiocyanato-1-(methylthio)-1-butene)


  Mrv0541 02241210232D          

  9  8  0  0  0  0            999 V2000
    0.3296   -1.1134    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.0309    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031576

> <DATABASE_NAME>
hmdb

> <SMILES>
CS\C=C/CCN=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NS2/c1-9-5-3-2-4-7-6-8/h3,5H,2,4H2,1H3/b5-3-

> <INCHI_KEY>
RYSPJKHYSHFYEB-HYXAFXHYSA-N

> <FORMULA>
C6H9NS2

> <MOLECULAR_WEIGHT>
159.272

> <EXACT_MASS>
159.017640673

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.89298070337244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z)-4-isothiocyanato-1-(methylsulfanyl)but-1-ene

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.3229672113333337

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1502337786941106

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
48.0959

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-4-isothiocyanato-1-(methylsulfanyl)but-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031576 ((E)-4-Isothiocyanato-1-(methylthio)-1-butene)

HMDB0031576
     RDKit          3D
(E)-4-Isothiocyanato-1-(methylthio)-1-butene
 18 17  0  0  0  0  0  0  0  0999 V2000
    3.6884    0.0880    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   -0.2843    0.8774 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696    0.6882   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311    0.2696   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -1.0858    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893   -0.8093    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9614   -0.2033    0.0593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567    0.9419    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632    2.2377    0.6447 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -0.3501   -0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7973    1.1901    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3896   -0.2115    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990    1.6664   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771    0.8805   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -1.7275   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -1.5125    0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -1.7306    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583   -0.0474    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
M  END
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PDB for HMDB0031576 ((E)-4-Isothiocyanato-1-(methylthio)-1-butene)

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  S   UNK     0       0.615  -2.078   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      -0.769  -2.694   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.001  -1.924   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.001  -0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.615   0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.615   1.924   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.615   2.694   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       2.001   1.924   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0       2.001   0.384   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0031576 ((E)-4-Isothiocyanato-1-(methylthio)-1-butene)

COMPND    HMDB0031576
HETATM    1  C1  UNL     1       3.688   0.088   0.452  1.00  0.00           C  
HETATM    2  S1  UNL     1       1.972  -0.284   0.877  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.870   0.688  -0.109  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.331   0.270  -0.427  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.750  -1.086   0.080  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.989  -0.809   0.941  1.00  0.00           C  
HETATM    7  N1  UNL     1      -2.961  -0.203   0.059  1.00  0.00           N  
HETATM    8  C6  UNL     1      -3.457   0.942   0.260  1.00  0.00           C  
HETATM    9  S2  UNL     1      -4.363   2.238   0.645  1.00  0.00           S  
HETATM   10  H1  UNL     1       3.990  -0.350  -0.522  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.797   1.190   0.344  1.00  0.00           H  
HETATM   12  H3  UNL     1       4.390  -0.211   1.263  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.199   1.666  -0.463  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.977   0.880  -1.026  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.083  -1.728  -0.737  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.005  -1.513   0.754  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.331  -1.731   1.418  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.658  -0.047   1.683  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   14
CONECT    5    6   15   16
CONECT    6    7   17   18
CONECT    7    8    8
CONECT    8    9    9
END
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SMILES for HMDB0031576 ((E)-4-Isothiocyanato-1-(methylthio)-1-butene)

CS\C=C/CCN=C=S
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INCHI for HMDB0031576 ((E)-4-Isothiocyanato-1-(methylthio)-1-butene)

InChI=1S/C6H9NS2/c1-9-5-3-2-4-7-6-8/h3,5H,2,4H2,1H3/b5-3-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(1Z)-4-Isothiocyanato-1-(methylsulphanyl)but-1-eneHMDB
Chemical FormulaC6H9NS2
Average Molecular Weight159.272
Monoisotopic Molecular Weight159.017640673
IUPAC Name(1Z)-4-isothiocyanato-1-(methylsulfanyl)but-1-ene
Traditional Name(1Z)-4-isothiocyanato-1-(methylsulfanyl)but-1-ene
CAS Registry Number13028-50-7
SMILES
CS\C=C/CCN=C=S
InChI Identifier
InChI=1S/C6H9NS2/c1-9-5-3-2-4-7-6-8/h3,5H,2,4H2,1H3/b5-3-
InChI KeyRYSPJKHYSHFYEB-HYXAFXHYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassIsothiocyanates
Sub ClassNot Available
Direct ParentIsothiocyanates
Alternative Parents
Substituents
  • Thioenolether
  • Isothiocyanate
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
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 Solubility0.11 g/LALOGPS
logP2.99ALOGPS
logP2.32ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.1 m³·mol⁻¹ChemAxon
Polarizability16.89 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]+136.53431661259
DarkChem[M-H]-130.03931661259
DeepCCS[M+H]+133.36230932474
DeepCCS[M-H]-131.28230932474
DeepCCS[M-2H]-166.90330932474
DeepCCS[M+Na]+141.62930932474
AllCCS[M+H]+133.832859911
AllCCS[M+H-H2O]+129.932859911
AllCCS[M+NH4]+137.432859911
AllCCS[M+Na]+138.432859911
AllCCS[M-H]-140.032859911
AllCCS[M+Na-2H]-142.832859911
AllCCS[M+HCOO]-145.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E)-4-Isothiocyanato-1-(methylthio)-1-buteneCS\C=C/CCN=C=S2092.9Standard polar33892256
(E)-4-Isothiocyanato-1-(methylthio)-1-buteneCS\C=C/CCN=C=S1388.5Standard non polar33892256
(E)-4-Isothiocyanato-1-(methylthio)-1-buteneCS\C=C/CCN=C=S1421.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E)-4-Isothiocyanato-1-(methylthio)-1-butene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fkm-9100000000-1dd6e5e955134f9b52162017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-4-Isothiocyanato-1-(methylthio)-1-butene 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 - (E)-4-Isothiocyanato-1-(methylthio)-1-butene 10V, Positive-QTOFsplash10-03di-1900000000-b2fda2bdd7c467c049692016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Isothiocyanato-1-(methylthio)-1-butene 20V, Positive-QTOFsplash10-0w29-6900000000-b259418dcc72e02d0a062016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Isothiocyanato-1-(methylthio)-1-butene 40V, Positive-QTOFsplash10-0udi-9000000000-b4f18419a415ed93ed8f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Isothiocyanato-1-(methylthio)-1-butene 10V, Negative-QTOFsplash10-0a4j-7900000000-c2b8d18163b2246234ff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Isothiocyanato-1-(methylthio)-1-butene 20V, Negative-QTOFsplash10-0002-9200000000-efa3ae4b39ef767bc8842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Isothiocyanato-1-(methylthio)-1-butene 40V, Negative-QTOFsplash10-052b-9000000000-8e0ab604be64c2c26c412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Isothiocyanato-1-(methylthio)-1-butene 10V, Negative-QTOFsplash10-0a4i-9700000000-c1c6646aca6366f202d42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Isothiocyanato-1-(methylthio)-1-butene 20V, Negative-QTOFsplash10-0a4j-9000000000-19439dd07748001238b42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Isothiocyanato-1-(methylthio)-1-butene 40V, Negative-QTOFsplash10-0a4i-9000000000-29933959ac6e30151d682021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Isothiocyanato-1-(methylthio)-1-butene 10V, Positive-QTOFsplash10-03di-2900000000-4b05547323fb329635032021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Isothiocyanato-1-(methylthio)-1-butene 20V, Positive-QTOFsplash10-0w90-9200000000-3f4f76311607ab6310b72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Isothiocyanato-1-(methylthio)-1-butene 40V, Positive-QTOFsplash10-00di-9000000000-33657c3c33f51beb06202021-09-24Wishart 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
  • 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 IDFDB008198
KNApSAcK IDNot Available
Chemspider ID30776908
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91699052
PDB IDNot Available
ChEBI ID169136
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .