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Showing metabocard for Thiiranebutanenitrile (HMDB0031337)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:23 UTC
Update Date2023-02-21 17:20:25 UTC
HMDB IDHMDB0031337
Secondary Accession Numbers
  • HMDB31337
Metabolite Identification
Common NameThiiranebutanenitrile
DescriptionThiiranebutanenitrile, also known as (3-cyanopropyl)thiirane, belongs to the class of organic compounds known as thiiranes. These are heterocyclic compounds containing a saturated three-member ring with two carbon atoms and one sulfur atom. Based on a literature review very few articles have been published on Thiiranebutanenitrile.
Structure
Data?1677000025
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031337 (Thiiranebutanenitrile)


  Mrv0541 05061305532D          

  8  8  0  0  0  0            999 V2000
    3.4914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  3  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for HMDB0031337 (Thiiranebutanenitrile)

HMDB0031337
     RDKit          3D
Thiiranebutanenitrile
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.5350   -2.0149    0.0934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914   -0.9338   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548    0.4307   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109    0.9616    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113    0.1143    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886    0.0706   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765   -0.7942   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    0.9346   -0.3860 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885    1.0586   -0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    0.5207   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878    2.0189    0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535    0.8943    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -0.9225    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189    0.5213    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -0.0491   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040   -1.2877    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474   -1.5234   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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  6  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
M  END
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3D SDF for HMDB0031337 (Thiiranebutanenitrile)


  Mrv0541 05061305532D          

  8  8  0  0  0  0            999 V2000
    3.4914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  3  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031337

> <DATABASE_NAME>
hmdb

> <SMILES>
N#CCCCC1CS1

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NS/c7-4-2-1-3-6-5-8-6/h6H,1-3,5H2

> <INCHI_KEY>
GWYOVZVXBRVBBE-UHFFFAOYSA-N

> <FORMULA>
C6H9NS

> <MOLECULAR_WEIGHT>
127.207

> <EXACT_MASS>
127.045569983

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.119796205999636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(thiiran-2-yl)butanenitrile

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.0728013266666663

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
36.090799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(thiiran-2-yl)butanenitrile

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031337 (Thiiranebutanenitrile)

HMDB0031337
     RDKit          3D
Thiiranebutanenitrile
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.5350   -2.0149    0.0934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914   -0.9338   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548    0.4307   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109    0.9616    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113    0.1143    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886    0.0706   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765   -0.7942   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    0.9346   -0.3860 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885    1.0586   -0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    0.5207   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878    2.0189    0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535    0.8943    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -0.9225    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189    0.5213    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -0.0491   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040   -1.2877    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474   -1.5234   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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  6  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
M  END
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PDB for HMDB0031337 (Thiiranebutanenitrile)

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       6.517   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.725   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.185   1.334   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.516   0.564   0.000  0.00  0.00           N+0
HETATM    8  S   UNK     0       9.955   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    7                                                       
CONECT    5    6    8                                                       
CONECT    6    3    5    8                                                  
CONECT    7    4                                                            
CONECT    8    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0031337 (Thiiranebutanenitrile)

COMPND    HMDB0031337
HETATM    1  N1  UNL     1      -2.535  -2.015   0.093  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.191  -0.934  -0.163  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.755   0.431  -0.467  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.911   0.962   0.665  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.311   0.114   0.889  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.189   0.071  -0.345  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.476  -0.794  -0.177  1.00  0.00           C  
HETATM    8  S1  UNL     1       2.729   0.935  -0.386  1.00  0.00           S  
HETATM    9  H1  UNL     1      -2.689   1.059  -0.470  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.280   0.521  -1.459  1.00  0.00           H  
HETATM   11  H3  UNL     1      -0.688   2.019   0.520  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.553   0.894   1.583  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.060  -0.922   1.161  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.919   0.521   1.720  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.667  -0.049  -1.317  1.00  0.00           H  
HETATM   16  H8  UNL     1       2.604  -1.288   0.808  1.00  0.00           H  
HETATM   17  H9  UNL     1       2.647  -1.523  -1.019  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    9   10
CONECT    4    5   11   12
CONECT    5    6   13   14
CONECT    6    7    8   15
CONECT    7    8   16   17
END
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SMILES for HMDB0031337 (Thiiranebutanenitrile)

N#CCCCC1CS1
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INCHI for HMDB0031337 (Thiiranebutanenitrile)

InChI=1S/C6H9NS/c7-4-2-1-3-6-5-8-6/h6H,1-3,5H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(+-)-ThIIranebutanenitrileHMDB
(3-Cyanopropyl)thiiraneHMDB
1-Cyano-4,5-epithiopentaneHMDB
Thiiranebutanenitrile, 9ciHMDB
Chemical FormulaC6H9NS
Average Molecular Weight127.207
Monoisotopic Molecular Weight127.045569983
IUPAC Name4-(thiiran-2-yl)butanenitrile
Traditional Name4-(thiiran-2-yl)butanenitrile
CAS Registry Number58130-94-2
SMILES
N#CCCCC1CS1
InChI Identifier
InChI=1S/C6H9NS/c7-4-2-1-3-6-5-8-6/h6H,1-3,5H2
InChI KeyGWYOVZVXBRVBBE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiiranes. These are heterocyclic compounds containing a saturated three-member ring with two carbon atoms and one sulfur atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiiranes
Sub ClassNot Available
Direct ParentThiiranes
Alternative Parents
Substituents
  • Dialkylthioether
  • Thioether
  • Thiirane
  • Nitrile
  • Carbonitrile
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 Point259.00 to 260.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility4574 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.716 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.63 g/LALOGPS
logP1.88ALOGPS
logP1.07ChemAxon
logS-1.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.09 m³·mol⁻¹ChemAxon
Polarizability14.12 ųChemAxon
Number of Rings1ChemAxon
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]+125.57331661259
DarkChem[M-H]-121.73531661259
DeepCCS[M+H]+131.55230932474
DeepCCS[M-H]-129.45330932474
DeepCCS[M-2H]-165.00730932474
DeepCCS[M+Na]+139.55330932474
AllCCS[M+H]+125.832859911
AllCCS[M+H-H2O]+121.432859911
AllCCS[M+NH4]+129.932859911
AllCCS[M+Na]+131.032859911
AllCCS[M-H]-132.032859911
AllCCS[M+Na-2H]-134.532859911
AllCCS[M+HCOO]-137.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ThiiranebutanenitrileN#CCCCC1CS12031.4Standard polar33892256
ThiiranebutanenitrileN#CCCCC1CS11150.3Standard non polar33892256
ThiiranebutanenitrileN#CCCCC1CS11247.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Thiiranebutanenitrile GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-5d3a1f6610d4779df9342017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thiiranebutanenitrile 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 - Thiiranebutanenitrile 10V, Positive-QTOFsplash10-004i-1900000000-9d93737fbb718af3ff832015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiiranebutanenitrile 20V, Positive-QTOFsplash10-00lr-9200000000-cef308bc247ef8e429222015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiiranebutanenitrile 40V, Positive-QTOFsplash10-0zgi-9000000000-25dd63b209d849a8c3742015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiiranebutanenitrile 10V, Negative-QTOFsplash10-004i-4900000000-b39fa8a280505200ce732015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiiranebutanenitrile 20V, Negative-QTOFsplash10-004i-7900000000-5ce0b1eeaacd27cb32c62015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiiranebutanenitrile 40V, Negative-QTOFsplash10-0a4i-9000000000-1ed15ab70126c78a27702015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiiranebutanenitrile 10V, Negative-QTOFsplash10-004i-0900000000-b818a559af05310c4d1b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiiranebutanenitrile 20V, Negative-QTOFsplash10-056u-5900000000-84300fa0b300127ee92e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiiranebutanenitrile 40V, Negative-QTOFsplash10-052f-9100000000-fe5e59b36243df30810d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiiranebutanenitrile 10V, Positive-QTOFsplash10-002r-9800000000-3594934e3e8af2531d222021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiiranebutanenitrile 20V, Positive-QTOFsplash10-0udi-9000000000-c332458bd3f4bfd03fe12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiiranebutanenitrile 40V, Positive-QTOFsplash10-0fr6-9000000000-c481325445adf5aef28c2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB003401
KNApSAcK IDC00054321
Chemspider ID131181
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound148822
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1120311
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.. .