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Showing metabocard for 1-Propenyl propyl disulfide (HMDB0041392)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:04:26 UTC
Update Date2023-02-21 17:28:40 UTC
HMDB IDHMDB0041392
Secondary Accession Numbers
  • HMDB41392
Metabolite Identification
Common Name1-Propenyl propyl disulfide
Description1-Propenyl propyl disulfide, also known as disulfide, 1-propenyl propyl or 4,5-dithia-2-octene, belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl). 1-Propenyl propyl disulfide has been detected, but not quantified in, several different foods, such as garden onion (var.), garden onions (Allium cepa), onion-family vegetables, welsh onions (Allium fistulosum), and red onion. This could make 1-propenyl propyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Propenyl propyl disulfide.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041392 (1-Propenyl propyl disulfide)


  Mrv0541 02241209572D          

  8  7  0  0  0  0            999 V2000
   -1.7734   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -0.2055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    0.2055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for HMDB0041392 (1-Propenyl propyl disulfide)

HMDB0041392
     RDKit          3D
1-Propenyl propyl disulfide
 20 19  0  0  0  0  0  0  0  0999 V2000
    4.3468   -0.6226   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607    0.1910    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    0.1257    0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   -0.9102   -0.1745 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530   -1.2226    0.4679 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533    0.0709   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483   -0.2570    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339    0.7773   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258   -1.6477   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252   -0.6135    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026   -0.0814   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386    0.8173    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207    0.7089    1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298    0.1008   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490    1.0249    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996   -1.2851   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602   -0.1992    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    0.8891   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0519    0.4154    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8388    1.7179    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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3D SDF for HMDB0041392 (1-Propenyl propyl disulfide)


  Mrv0541 02241209572D          

  8  7  0  0  0  0            999 V2000
   -1.7734   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -0.2055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    0.2055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041392

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCSS\C=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3,5H,4,6H2,1-2H3/b5-3-

> <INCHI_KEY>
AAPBYIVJOWCMGH-HYXAFXHYSA-N

> <FORMULA>
C6H12S2

> <MOLECULAR_WEIGHT>
148.289

> <EXACT_MASS>
148.038041764

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.771776355633158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z)-1-(propyldisulfanyl)prop-1-ene

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
2.9408935093333337

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
45.767700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-1-(propyldisulfanyl)prop-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041392 (1-Propenyl propyl disulfide)

HMDB0041392
     RDKit          3D
1-Propenyl propyl disulfide
 20 19  0  0  0  0  0  0  0  0999 V2000
    4.3468   -0.6226   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607    0.1910    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    0.1257    0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   -0.9102   -0.1745 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530   -1.2226    0.4679 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533    0.0709   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483   -0.2570    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339    0.7773   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258   -1.6477   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252   -0.6135    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026   -0.0814   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386    0.8173    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207    0.7089    1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298    0.1008   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490    1.0249    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996   -1.2851   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602   -0.1992    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    0.8891   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0519    0.4154    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8388    1.7179    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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PDB for HMDB0041392 (1-Propenyl propyl disulfide)

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  C   UNK     0      -3.310  -1.924   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.310  -0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.924   0.384   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -0.692  -0.384   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       0.692   0.384   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       2.078  -0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.310   0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.310   1.924   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                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0041392 (1-Propenyl propyl disulfide)

COMPND    HMDB0041392
HETATM    1  C1  UNL     1       4.347  -0.623  -0.103  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.661   0.191   0.940  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.339   0.126   0.987  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.456  -0.910  -0.175  1.00  0.00           S  
HETATM    5  S2  UNL     1      -0.553  -1.223   0.468  1.00  0.00           S  
HETATM    6  C4  UNL     1      -1.653   0.071  -0.201  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.048  -0.257   0.322  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.034   0.777  -0.190  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.926  -1.648  -0.182  1.00  0.00           H  
HETATM   10  H2  UNL     1       5.425  -0.613   0.102  1.00  0.00           H  
HETATM   11  H3  UNL     1       4.203  -0.081  -1.066  1.00  0.00           H  
HETATM   12  H4  UNL     1       4.239   0.817   1.638  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.821   0.709   1.738  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.630   0.101  -1.296  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.349   1.025   0.267  1.00  0.00           H  
HETATM   16  H8  UNL     1      -3.300  -1.285  -0.043  1.00  0.00           H  
HETATM   17  H9  UNL     1      -3.060  -0.199   1.410  1.00  0.00           H  
HETATM   18  H10 UNL     1      -3.898   0.889  -1.296  1.00  0.00           H  
HETATM   19  H11 UNL     1      -5.052   0.415   0.060  1.00  0.00           H  
HETATM   20  H12 UNL     1      -3.839   1.718   0.342  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3   12
CONECT    3    4   13
CONECT    4    5
CONECT    5    6
CONECT    6    7   14   15
CONECT    7    8   16   17
CONECT    8   18   19   20
END
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SMILES for HMDB0041392 (1-Propenyl propyl disulfide)

CCCSS\C=C/C
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INCHI for HMDB0041392 (1-Propenyl propyl disulfide)

InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3,5H,4,6H2,1-2H3/b5-3-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Propenyl propyl disulphideGenerator
4,5-Dithia-2-octeneHMDB
Disulfide, 1-propenyl propylHMDB
Disulfide, propenyl propylHMDB
FEMA 3227HMDB
Prop-1-enyl propyl disulphideHMDB
Propyl 1-propenyl disulfideHMDB
Propyl propenyl disulphideHMDB
(1Z)-1-(Propyldisulphanyl)prop-1-eneHMDB
(Z)-1-Propenyl propyl disulphideGenerator
Chemical FormulaC6H12S2
Average Molecular Weight148.289
Monoisotopic Molecular Weight148.038041764
IUPAC Name(1Z)-1-(propyldisulfanyl)prop-1-ene
Traditional Name(1Z)-1-(propyldisulfanyl)prop-1-ene
CAS Registry Number5905-46-4
SMILES
CCCSS\C=C/C
InChI Identifier
InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3,5H,4,6H2,1-2H3/b5-3-
InChI KeyAAPBYIVJOWCMGH-HYXAFXHYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassNot Available
Direct ParentOrganic disulfides
Alternative Parents
Substituents
  • Organic disulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point78.00 to 80.00 °C. @ 13.00 mm HgThe Good Scents Company Information System
Water Solubility53.29 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.182 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.32 g/LALOGPS
logP3.92ALOGPS
logP2.94ChemAxon
logS-2.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity45.77 m³·mol⁻¹ChemAxon
Polarizability16.77 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]+133.29731661259
DarkChem[M-H]-126.73931661259
DeepCCS[M+H]+133.83930932474
DeepCCS[M-H]-131.930932474
DeepCCS[M-2H]-167.68430932474
DeepCCS[M+Na]+142.2730932474
AllCCS[M+H]+132.032859911
AllCCS[M+H-H2O]+128.132859911
AllCCS[M+NH4]+135.732859911
AllCCS[M+Na]+136.732859911
AllCCS[M-H]-139.332859911
AllCCS[M+Na-2H]-142.732859911
AllCCS[M+HCOO]-146.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Propenyl propyl disulfideCCCSS\C=C/C1407.2Standard polar33892256
1-Propenyl propyl disulfideCCCSS\C=C/C1075.3Standard non polar33892256
1-Propenyl propyl disulfideCCCSS\C=C/C1105.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Propenyl propyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-3128d35751b542875fa82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Propenyl propyl disulfide 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-Propenyl propyl disulfide 10V, Positive-QTOFsplash10-0002-4900000000-7b5350e07798ac80136d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propenyl propyl disulfide 20V, Positive-QTOFsplash10-0097-9400000000-21a2abd7bee15bf367372016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propenyl propyl disulfide 40V, Positive-QTOFsplash10-0006-9000000000-0035ce9e4b6cb06896cf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propenyl propyl disulfide 10V, Negative-QTOFsplash10-0002-1900000000-1b8319f98e092d49b1332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propenyl propyl disulfide 20V, Negative-QTOFsplash10-00fr-9100000000-2c8d2d84bb57cce468fd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propenyl propyl disulfide 40V, Negative-QTOFsplash10-0kg6-9300000000-bed6cd4c8078a3265f3f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propenyl propyl disulfide 10V, Positive-QTOFsplash10-0uk9-7900000000-826d04d9456405c2af7d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propenyl propyl disulfide 20V, Positive-QTOFsplash10-00di-9000000000-6c79bcebe1f5ea31cea72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propenyl propyl disulfide 40V, Positive-QTOFsplash10-006x-9000000000-e3c3a25dc4a564cd90b12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propenyl propyl disulfide 10V, Negative-QTOFsplash10-00dj-9600000000-0baa7cdb1309c5ae42f62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propenyl propyl disulfide 20V, Negative-QTOFsplash10-00di-9000000000-3c780fdbd7f6e6e3fc912021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propenyl propyl disulfide 40V, Negative-QTOFsplash10-0229-9000000000-b1f00245a8f4c246ed3a2021-09-24Wishart 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 IDFDB021329
KNApSAcK IDNot Available
Chemspider ID4509724
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352908
PDB IDNot Available
ChEBI ID173630
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1009221
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.. .