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Showing metabocard for 1-Isothiocyanatohexane (HMDB0038432)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:44:58 UTC
Update Date2023-02-21 17:26:32 UTC
HMDB IDHMDB0038432
Secondary Accession Numbers
  • HMDB38432
Metabolite Identification
Common Name1-Isothiocyanatohexane
Description1-Isothiocyanatohexane 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. 1-Isothiocyanatohexane is a green and sharp tasting compound. 1-Isothiocyanatohexane has been detected, but not quantified in, brassicas. This could make 1-isothiocyanatohexane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Isothiocyanatohexane.
Structure
Data?1677000392
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038432 (1-Isothiocyanatohexane)


  Mrv0541 05061310272D          

  9  8  0  0  0  0            999 V2000
    1.7605    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
    3.1895    1.8414    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
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  2  0  0  0  0
M  END
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3D MOL for HMDB0038432 (1-Isothiocyanatohexane)

HMDB0038432
     RDKit          3D
1-Isothiocyanatohexane
 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.3740    1.0919   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136    0.2457    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   -1.0394    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -0.7729   -0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044   -0.0061   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -0.7029    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913    0.1992    0.7268 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770    0.7987   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570    1.9205   -1.4298 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309    1.6887   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821    0.4999   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383    1.8161    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127    0.0363    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512    0.7984    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664   -1.6972   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442   -1.6022    0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996   -1.7145   -1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752   -0.1364   -1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    0.1721   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193    0.9854   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386   -0.9656    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237   -1.6159    0.0078 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  2  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
M  END
Download

3D SDF for HMDB0038432 (1-Isothiocyanatohexane)


  Mrv0541 05061310272D          

  9  8  0  0  0  0            999 V2000
    1.7605    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
    3.1895    1.8414    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
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038432

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCN=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3

> <INCHI_KEY>
WXYAXKKXIGHXDS-UHFFFAOYSA-N

> <FORMULA>
C7H13NS

> <MOLECULAR_WEIGHT>
143.25

> <EXACT_MASS>
143.076870111

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.547338028894927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-isothiocyanatohexane

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.282686398666667

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.690195135888298

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
44.4047

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hexylisothiocyanate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038432 (1-Isothiocyanatohexane)

HMDB0038432
     RDKit          3D
1-Isothiocyanatohexane
 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.3740    1.0919   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136    0.2457    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   -1.0394    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -0.7729   -0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044   -0.0061   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -0.7029    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913    0.1992    0.7268 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770    0.7987   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570    1.9205   -1.4298 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309    1.6887   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821    0.4999   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383    1.8161    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127    0.0363    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512    0.7984    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664   -1.6972   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442   -1.6022    0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996   -1.7145   -1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752   -0.1364   -1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    0.1721   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193    0.9854   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386   -0.9656    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237   -1.6159    0.0078 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  2  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
M  END
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PDB for HMDB0038432 (1-Isothiocyanatohexane)

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       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   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       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      11.288   3.437   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0      13.956   1.897   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    8                                                       
CONECT    7    8    9                                                       
CONECT    8    6    7                                                       
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0038432 (1-Isothiocyanatohexane)

COMPND    HMDB0038432
HETATM    1  C1  UNL     1      -2.374   1.092  -0.150  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.614   0.246   0.847  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.130  -1.039   0.209  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.211  -0.773  -0.957  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.004  -0.006  -0.562  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.856  -0.703   0.475  1.00  0.00           C  
HETATM    7  N1  UNL     1       2.991   0.199   0.727  1.00  0.00           N  
HETATM    8  C7  UNL     1       3.477   0.799  -0.305  1.00  0.00           C  
HETATM    9  S1  UNL     1       3.857   1.921  -1.430  1.00  0.00           S  
HETATM   10  H1  UNL     1      -1.631   1.689  -0.739  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.982   0.500  -0.839  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.038   1.816   0.364  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.313   0.036   1.676  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.751   0.798   1.256  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.966  -1.697  -0.086  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.544  -1.602   0.962  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.100  -1.714  -1.429  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.775  -0.136  -1.695  1.00  0.00           H  
HETATM   19  H10 UNL     1       1.662   0.172  -1.448  1.00  0.00           H  
HETATM   20  H11 UNL     1       0.719   0.985  -0.136  1.00  0.00           H  
HETATM   21  H12 UNL     1       1.339  -0.966   1.389  1.00  0.00           H  
HETATM   22  H13 UNL     1       2.324  -1.616   0.008  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8    8
CONECT    8    9    9
END
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SMILES for HMDB0038432 (1-Isothiocyanatohexane)

CCCCCCN=C=S
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INCHI for HMDB0038432 (1-Isothiocyanatohexane)

InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-Hexyl isothiocyanateChEMBL, HMDB
1-isothiocyanato-HexaneChEMBL, HMDB
N-Hexyl isothiocyanic acidGenerator, HMDB
1-Hexyl isothiocyanateHMDB
Hexyl isothiocyanateHMDB
Isothiocyanic acid, hexyl esterHMDB
N-Hexyl mustard oilHMDB
Chemical FormulaC7H13NS
Average Molecular Weight143.25
Monoisotopic Molecular Weight143.076870111
IUPAC Name1-isothiocyanatohexane
Traditional Name1-hexylisothiocyanate
CAS Registry Number4404-45-9
SMILES
CCCCCCN=C=S
InChI Identifier
InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3
InChI KeyWXYAXKKXIGHXDS-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
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • 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
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point218.00 to 219.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP3.681 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.056 g/LALOGPS
logP3.88ALOGPS
logP3.28ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity44.4 m³·mol⁻¹ChemAxon
Polarizability17.55 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]+132.15531661259
DarkChem[M-H]-128.7131661259
DeepCCS[M+H]+138.66230932474
DeepCCS[M-H]-136.70430932474
DeepCCS[M-2H]-172.24230932474
DeepCCS[M+Na]+146.84630932474
AllCCS[M+H]+133.132859911
AllCCS[M+H-H2O]+129.032859911
AllCCS[M+NH4]+136.832859911
AllCCS[M+Na]+137.932859911
AllCCS[M-H]-137.632859911
AllCCS[M+Na-2H]-140.432859911
AllCCS[M+HCOO]-143.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-IsothiocyanatohexaneCCCCCCN=C=S1500.9Standard polar33892256
1-IsothiocyanatohexaneCCCCCCN=C=S1169.1Standard non polar33892256
1-IsothiocyanatohexaneCCCCCCN=C=S1178.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Isothiocyanatohexane GC-MS (Non-derivatized) - 70eV, Positivesplash10-05bf-9000000000-c962215f00fd676981c52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Isothiocyanatohexane 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-Isothiocyanatohexane 10V, Positive-QTOFsplash10-0006-4900000000-c4488243fe69c55618172016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanatohexane 20V, Positive-QTOFsplash10-000i-9300000000-b983815d70c7e2497eca2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanatohexane 40V, Positive-QTOFsplash10-052f-9000000000-f65166098a1b599353f92016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanatohexane 10V, Negative-QTOFsplash10-0006-2900000000-06a3da055becbcff1e802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanatohexane 20V, Negative-QTOFsplash10-0a4l-9600000000-96e72ae441417ea7ceda2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanatohexane 40V, Negative-QTOFsplash10-0a4i-9000000000-c0eb98e692a330389fad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanatohexane 10V, Positive-QTOFsplash10-0006-9800000000-72749b2b966e544b82e52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanatohexane 20V, Positive-QTOFsplash10-0a4l-9000000000-e4df6ed67b40f03022af2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanatohexane 40V, Positive-QTOFsplash10-00di-9000000000-1cb906de31a56cf0ab602021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanatohexane 10V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanatohexane 20V, Negative-QTOFsplash10-0a4i-9400000000-fa78ccba19608a8c792d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanatohexane 40V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-24Wishart 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 IDFDB017790
KNApSAcK IDNot Available
Chemspider ID70497
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78120
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1586781
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.. .