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Showing metabocard for Berteroin (HMDB0031577)

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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 IDHMDB0031577
Secondary Accession Numbers
  • HMDB31577
Metabolite Identification
Common NameBerteroin
DescriptionBerteroin 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 Berteroin.
Structure
Data?1677000053
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031577 (Berteroin)


  Mrv0541 05061306002D          

 10  9  0  0  0  0            999 V2000
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    2.2539    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  2  0  0  0  0
 10  1  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031577 (Berteroin)

HMDB0031577
     RDKit          3D
Berteroin
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.3847   -0.6520    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800   -0.6887   -0.6712 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    0.8946   -0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959    1.1591   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    0.1097   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169    0.4644    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574   -0.5017    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3994   -0.6556   -0.5587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -1.3594   -1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061   -2.4938   -2.6453 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -0.2191    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555   -1.6717    1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3128   -0.0456    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163    1.0446   -2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376    1.6831   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149    1.3228    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293    2.1195   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263   -0.8324    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037   -0.0801   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214    1.4761    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731    0.5982    1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -1.5030    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442   -0.1692    1.4264 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
M  END
Download

3D SDF for HMDB0031577 (Berteroin)


  Mrv0541 05061306002D          

 10  9  0  0  0  0            999 V2000
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    2.2539    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  2  0  0  0  0
 10  1  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031577

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCCCCN=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3

> <INCHI_KEY>
HBVIMVJTUQNSEP-UHFFFAOYSA-N

> <FORMULA>
C7H13NS2

> <MOLECULAR_WEIGHT>
175.315

> <EXACT_MASS>
175.048940801

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.736695933736307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-isothiocyanato-5-(methylsulfanyl)pentane

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.039817723

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.820414051877679

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
52.412000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isothiocyanato-5-(methylsulfanyl)pentane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031577 (Berteroin)

HMDB0031577
     RDKit          3D
Berteroin
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.3847   -0.6520    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800   -0.6887   -0.6712 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    0.8946   -0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959    1.1591   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    0.1097   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169    0.4644    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574   -0.5017    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3994   -0.6556   -0.5587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -1.3594   -1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061   -2.4938   -2.6453 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -0.2191    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555   -1.6717    1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3128   -0.0456    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163    1.0446   -2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376    1.6831   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149    1.3228    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293    2.1195   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263   -0.8324    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037   -0.0801   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214    1.4761    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731    0.5982    1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -1.5030    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442   -0.1692    1.4264 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
M  END
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PDB for HMDB0031577 (Berteroin)

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      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.619   3.437   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.953   2.667   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0      -0.715   4.207   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0       9.955   2.667   0.000  0.00  0.00           S+0
CONECT    1   10                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4   10                                                       
CONECT    7    8    9                                                       
CONECT    8    5    7                                                       
CONECT    9    7                                                            
CONECT   10    1    6                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0031577 (Berteroin)

COMPND    HMDB0031577
HETATM    1  C1  UNL     1       3.385  -0.652   0.945  1.00  0.00           C  
HETATM    2  S1  UNL     1       2.580  -0.689  -0.671  1.00  0.00           S  
HETATM    3  C2  UNL     1       1.755   0.895  -0.998  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.596   1.159  -0.097  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.491   0.110  -0.206  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.617   0.464   0.723  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.757  -0.502   0.706  1.00  0.00           C  
HETATM    8  N1  UNL     1      -3.399  -0.656  -0.559  1.00  0.00           N  
HETATM    9  C7  UNL     1      -2.887  -1.359  -1.482  1.00  0.00           C  
HETATM   10  S2  UNL     1      -2.806  -2.494  -2.645  1.00  0.00           S  
HETATM   11  H1  UNL     1       2.679  -0.219   1.680  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.656  -1.672   1.281  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.313  -0.046   0.940  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.516   1.045  -2.065  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.538   1.683  -0.779  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.915   1.323   0.940  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.129   2.119  -0.442  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.026  -0.832   0.207  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.804  -0.080  -1.229  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.021   1.476   0.422  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.273   0.598   1.765  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.435  -1.503   1.126  1.00  0.00           H  
HETATM   23  H13 UNL     1      -3.544  -0.169   1.426  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9    9
CONECT    9   10   10
END
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SMILES for HMDB0031577 (Berteroin)

CSCCCCCN=C=S
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INCHI for HMDB0031577 (Berteroin)

InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Isothiocyanato-5-(methylthio)-pentaneHMDB
5-(Methylthio)pentyl isothiocyanateHMDB
5-Methylthiopentyl isothiocyanateHMDB
1-Isothiocyanato-5-(methylsulphanyl)pentaneHMDB
BerteroinMeSH
Chemical FormulaC7H13NS2
Average Molecular Weight175.315
Monoisotopic Molecular Weight175.048940801
IUPAC Name1-isothiocyanato-5-(methylsulfanyl)pentane
Traditional Name1-isothiocyanato-5-(methylsulfanyl)pentane
CAS Registry Number4430-42-6
SMILES
CSCCCCCN=C=S
InChI Identifier
InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3
InChI KeyHBVIMVJTUQNSEP-UHFFFAOYSA-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
  • Isothiocyanate
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Thioether
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
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 Solubility0.027 g/LALOGPS
logP3.45ALOGPS
logP3.04ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity52.41 m³·mol⁻¹ChemAxon
Polarizability20.74 ųChemAxon
Number of Rings0ChemAxon
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]+138.63931661259
DarkChem[M-H]-135.05531661259
DeepCCS[M+H]+140.23230932474
DeepCCS[M-H]-138.16630932474
DeepCCS[M-2H]-173.85330932474
DeepCCS[M+Na]+148.63530932474
AllCCS[M+H]+137.432859911
AllCCS[M+H-H2O]+133.732859911
AllCCS[M+NH4]+140.932859911
AllCCS[M+Na]+141.932859911
AllCCS[M-H]-145.632859911
AllCCS[M+Na-2H]-148.132859911
AllCCS[M+HCOO]-150.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
BerteroinCSCCCCCN=C=S2161.1Standard polar33892256
BerteroinCSCCCCCN=C=S1488.1Standard non polar33892256
BerteroinCSCCCCCN=C=S1543.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Berteroin GC-MS (Non-derivatized) - 70eV, Positivesplash10-07i6-9300000000-01c83a1d140e7dddfa452017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Berteroin 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 - Berteroin 10V, Positive-QTOFsplash10-004i-1900000000-f31286d7ead69e41bf672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Berteroin 20V, Positive-QTOFsplash10-016r-4900000000-d905eee3bc51a2234e492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Berteroin 40V, Positive-QTOFsplash10-0693-9100000000-7db6bc7fbf5ece382c8b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Berteroin 10V, Negative-QTOFsplash10-00dj-6900000000-6a62a3d840737d1adfc82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Berteroin 20V, Negative-QTOFsplash10-0002-9200000000-8b1cd700fcf7288690b72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Berteroin 40V, Negative-QTOFsplash10-052b-9000000000-408db3d53b84afea569e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Berteroin 10V, Negative-QTOFsplash10-0a4i-9200000000-b6d0d9c96b1b660a4a8d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Berteroin 20V, Negative-QTOFsplash10-0592-9400000000-d3f188916402277f5f472021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Berteroin 40V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Berteroin 10V, Positive-QTOFsplash10-004i-2900000000-8b4f14813008014ffefa2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Berteroin 20V, Positive-QTOFsplash10-066r-9100000000-aa3cfd49ae9048b7ff092021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Berteroin 40V, Positive-QTOFsplash10-0c0r-9000000000-32b5207dadd86c378feb2021-09-25Wishart 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+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 IDFDB008199
KNApSAcK IDC00054764
Chemspider ID178520
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound206037
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .