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Showing metabocard for 2-Heptanethiol (HMDB0032303)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:04 UTC
Update Date2023-02-21 17:21:52 UTC
HMDB IDHMDB0032303
Secondary Accession Numbers
  • HMDB32303
Metabolite Identification
Common Name2-Heptanethiol
Description2-Heptanethiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 2-Heptanethiol is an onion, pungent, and skunky tasting compound. 2-Heptanethiol has been detected, but not quantified in, green bell peppers (Capsicum annuum). This could make 2-heptanethiol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Heptanethiol.
Structure
Data?1677000112
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032303 (2-Heptanethiol)


  Mrv0541 05061306272D          

  8  7  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
    6.0474    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
    5.3329    0.6039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  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
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
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3D MOL for HMDB0032303 (2-Heptanethiol)

HMDB0032303
     RDKit          3D
2-Heptanethiol
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.6021   -0.2292   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -0.4590    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2381    0.1174   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511   -0.0588    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    0.5592   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031    0.4762    0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954   -0.9859    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417    1.1152   -0.4404 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066   -0.4145   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908    0.8202   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784   -0.8765   -1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    0.1301    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970   -1.5207    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665    1.1877   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120   -0.4528   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    0.4877    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933   -1.1117    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452    1.6297   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    0.0880   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    1.0815    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9553   -1.3573    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163   -1.5375   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407   -1.1537    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    2.4648   -0.1567 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
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 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
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
M  END
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3D SDF for HMDB0032303 (2-Heptanethiol)


  Mrv0541 05061306272D          

  8  7  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
    6.0474    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
    5.3329    0.6039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  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
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032303

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(C)S

> <INCHI_IDENTIFIER>
InChI=1S/C7H16S/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3

> <INCHI_KEY>
DAZNOIJJVKASGS-UHFFFAOYSA-N

> <FORMULA>
C7H16S

> <MOLECULAR_WEIGHT>
132.267

> <EXACT_MASS>
132.097271202

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.055787586829474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptane-2-thiol

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.2586257323333325

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.09470825529268

> <JCHEM_PKA_STRONGEST_BASIC>
-9.665458664649453

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
41.8335

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptane-2-thiol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032303 (2-Heptanethiol)

HMDB0032303
     RDKit          3D
2-Heptanethiol
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.6021   -0.2292   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -0.4590    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2381    0.1174   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511   -0.0588    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    0.5592   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031    0.4762    0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954   -0.9859    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417    1.1152   -0.4404 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066   -0.4145   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908    0.8202   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784   -0.8765   -1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    0.1301    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970   -1.5207    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665    1.1877   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120   -0.4528   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    0.4877    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933   -1.1117    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452    1.6297   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    0.0880   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    1.0815    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9553   -1.3573    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163   -1.5375   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407   -1.1537    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    2.4648   -0.1567 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
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 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
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
M  END
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PDB for HMDB0032303 (2-Heptanethiol)

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      11.288   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       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   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       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       9.955   1.127   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    7                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0032303 (2-Heptanethiol)

COMPND    HMDB0032303
HETATM    1  C1  UNL     1      -3.602  -0.229  -0.826  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.502  -0.459   0.190  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.238   0.117  -0.396  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.051  -0.059   0.550  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.128   0.559  -0.165  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.403   0.476   0.630  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.695  -0.986   0.875  1.00  0.00           C  
HETATM    8  S1  UNL     1       3.742   1.115  -0.440  1.00  0.00           S  
HETATM    9  H1  UNL     1      -4.607  -0.415  -0.398  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.491   0.820  -1.191  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.378  -0.877  -1.699  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.767   0.130   1.089  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.397  -1.521   0.459  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.366   1.188  -0.555  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.012  -0.453  -1.324  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.282   0.488   1.500  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.093  -1.112   0.808  1.00  0.00           H  
HETATM   18  H10 UNL     1       0.845   1.630  -0.355  1.00  0.00           H  
HETATM   19  H11 UNL     1       1.209   0.088  -1.158  1.00  0.00           H  
HETATM   20  H12 UNL     1       2.352   1.082   1.530  1.00  0.00           H  
HETATM   21  H13 UNL     1       1.955  -1.357   1.605  1.00  0.00           H  
HETATM   22  H14 UNL     1       2.516  -1.537  -0.074  1.00  0.00           H  
HETATM   23  H15 UNL     1       3.741  -1.154   1.213  1.00  0.00           H  
HETATM   24  H16 UNL     1       4.012   2.465  -0.157  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7    8   20
CONECT    7   21   22   23
CONECT    8   24
END
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SMILES for HMDB0032303 (2-Heptanethiol)

CCCCCC(C)S
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INCHI for HMDB0032303 (2-Heptanethiol)

InChI=1S/C7H16S/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-HeptylthiolHMDB
2-HeptanethiolMeSH
Chemical FormulaC7H16S
Average Molecular Weight132.267
Monoisotopic Molecular Weight132.097271202
IUPAC Nameheptane-2-thiol
Traditional Nameheptane-2-thiol
CAS Registry Number628-00-2
SMILES
CCCCCC(C)S
InChI Identifier
InChI=1S/C7H16S/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3
InChI KeyDAZNOIJJVKASGS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • Hydrocarbon derivative
  • 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 Solubility0.061 g/LALOGPS
logP4.17ALOGPS
logP3.26ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)10.09ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity41.83 m³·mol⁻¹ChemAxon
Polarizability17.06 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]+128.96231661259
DarkChem[M-H]-125.48831661259
DeepCCS[M+H]+138.60830932474
DeepCCS[M-H]-136.4430932474
DeepCCS[M-2H]-172.19930932474
DeepCCS[M+Na]+147.19230932474
AllCCS[M+H]+132.332859911
AllCCS[M+H-H2O]+128.232859911
AllCCS[M+NH4]+136.232859911
AllCCS[M+Na]+137.332859911
AllCCS[M-H]-140.132859911
AllCCS[M+Na-2H]-143.432859911
AllCCS[M+HCOO]-147.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-HeptanethiolCCCCCC(C)S1185.8Standard polar33892256
2-HeptanethiolCCCCCC(C)S939.8Standard non polar33892256
2-HeptanethiolCCCCCC(C)S980.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Heptanethiol,1TMS,isomer #1CCCCCC(C)S[Si](C)(C)C1175.5Semi standard non polar33892256
2-Heptanethiol,1TMS,isomer #1CCCCCC(C)S[Si](C)(C)C1193.4Standard non polar33892256
2-Heptanethiol,1TBDMS,isomer #1CCCCCC(C)S[Si](C)(C)C(C)(C)C1400.5Semi standard non polar33892256
2-Heptanethiol,1TBDMS,isomer #1CCCCCC(C)S[Si](C)(C)C(C)(C)C1401.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Heptanethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-06vl-9000000000-c4490c92c57495c9052c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Heptanethiol 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 - 2-Heptanethiol 10V, Positive-QTOFsplash10-001i-4900000000-64551567a1cae821a15f2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptanethiol 20V, Positive-QTOFsplash10-001i-6900000000-1f032aeb7fb3e385eded2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptanethiol 40V, Positive-QTOFsplash10-052f-9000000000-5870f43b9c9000909e8d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptanethiol 10V, Negative-QTOFsplash10-001i-1900000000-360a86eebc033ae224c62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptanethiol 20V, Negative-QTOFsplash10-001i-2900000000-c55242f3edd97653af3b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptanethiol 40V, Negative-QTOFsplash10-001i-9000000000-1917e209780360d11abd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptanethiol 10V, Positive-QTOFsplash10-0a4i-9100000000-ebd090a9a1fc8bbdbfc02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptanethiol 20V, Positive-QTOFsplash10-0a4l-9000000000-1dd6b2b04af516e808542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptanethiol 40V, Positive-QTOFsplash10-0a4l-9000000000-70ff339cf180098044f92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptanethiol 10V, Negative-QTOFsplash10-001i-2900000000-01e35f76b477d2e023ce2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptanethiol 20V, Negative-QTOFsplash10-001i-0900000000-fbd73a2f4c73b884e39e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptanethiol 40V, Negative-QTOFsplash10-0a59-9000000000-71bb692157be08c4f4cd2021-09-25Wishart 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
  • 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 IDFDB009547
KNApSAcK IDNot Available
Chemspider ID455415
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound522071
PDB IDNot Available
ChEBI ID169377
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.. .