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Showing metabocard for xi-1-(Propylthio)-1-propanethiol (HMDB0040056)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:36:05 UTC
Update Date2023-02-21 17:27:32 UTC
HMDB IDHMDB0040056
Secondary Accession Numbers
  • HMDB40056
Metabolite Identification
Common Namexi-1-(Propylthio)-1-propanethiol
Descriptionxi-1-(Propylthio)-1-propanethiol, also known as 1-(propylsulphanyl)propane-1-thiol, belongs to the class of organic compounds known as hemiacetals. Hemiacetals are compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen ). xi-1-(Propylthio)-1-propanethiol has been detected, but not quantified in, several different foods, such as green onion, garden onion (var.), garden onions (Allium cepa), welsh onions (Allium fistulosum), and onion-family vegetables. This could make XI-1-(propylthio)-1-propanethiol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on xi-1-(Propylthio)-1-propanethiol.
Structure
Data?1677000452
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040056 (xi-1-(Propylthio)-1-propanethiol)


  Mrv0541 05061311362D          

  8  7  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  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
  7  6  1  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 HMDB0040056 (xi-1-(Propylthio)-1-propanethiol)

HMDB0040056
     RDKit          3D
xi-1-(Propylthio)-1-propanethiol
 22 21  0  0  0  0  0  0  0  0999 V2000
   -4.0236    0.1181   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643    0.3943    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121    0.0198   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757    0.4049    0.7012 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132   -0.0235   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549   -1.8160   -0.4039 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620    0.4500    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8807    0.0739   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514   -0.1533    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3569    1.0361   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8903   -0.7189   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -0.2069    1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7630    1.4460    0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551    0.5453   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691   -1.0634   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.4186   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   -2.3589    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199   -0.0238    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867    1.5479    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856   -0.3945   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5228   -0.6412    0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5383    0.9456   -0.5204 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
  5  7  1  0
  7  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
  5 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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3D SDF for HMDB0040056 (xi-1-(Propylthio)-1-propanethiol)


  Mrv0541 05061311362D          

  8  7  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  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
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040056

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCSC(S)CC

> <INCHI_IDENTIFIER>
InChI=1S/C6H14S2/c1-3-5-8-6(7)4-2/h6-7H,3-5H2,1-2H3

> <INCHI_KEY>
STQMMGQDGYHHII-UHFFFAOYSA-N

> <FORMULA>
C6H14S2

> <MOLECULAR_WEIGHT>
150.305

> <EXACT_MASS>
150.053691828

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.068998075168615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(propylsulfanyl)propane-1-thiol

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.0450894046666668

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.560595374077918

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
44.9452

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(propylsulfanyl)propane-1-thiol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040056 (xi-1-(Propylthio)-1-propanethiol)

HMDB0040056
     RDKit          3D
xi-1-(Propylthio)-1-propanethiol
 22 21  0  0  0  0  0  0  0  0999 V2000
   -4.0236    0.1181   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643    0.3943    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121    0.0198   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757    0.4049    0.7012 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132   -0.0235   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549   -1.8160   -0.4039 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620    0.4500    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8807    0.0739   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514   -0.1533    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3569    1.0361   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8903   -0.7189   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -0.2069    1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7630    1.4460    0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551    0.5453   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691   -1.0634   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.4186   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   -2.3589    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199   -0.0238    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867    1.5479    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856   -0.3945   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5228   -0.6412    0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5383    0.9456   -0.5204 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
  5  7  1  0
  7  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
  5 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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PDB for HMDB0040056 (xi-1-(Propylthio)-1-propanethiol)

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      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.358   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       1.691   3.644   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       0.357   1.334   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0040056 (xi-1-(Propylthio)-1-propanethiol)

COMPND    HMDB0040056
HETATM    1  C1  UNL     1      -4.024   0.118  -0.360  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.764   0.394   0.437  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.512   0.020  -0.337  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.076   0.405   0.701  1.00  0.00           S  
HETATM    5  C4  UNL     1       1.413  -0.023  -0.212  1.00  0.00           C  
HETATM    6  S2  UNL     1       1.455  -1.816  -0.404  1.00  0.00           S  
HETATM    7  C5  UNL     1       2.662   0.450   0.492  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.881   0.074  -0.302  1.00  0.00           C  
HETATM    9  H1  UNL     1      -4.851  -0.153   0.317  1.00  0.00           H  
HETATM   10  H2  UNL     1      -4.357   1.036  -0.901  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.890  -0.719  -1.079  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.861  -0.207   1.367  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.763   1.446   0.730  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.455   0.545  -1.298  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.469  -1.063  -0.544  1.00  0.00           H  
HETATM   16  H8  UNL     1       1.429   0.419  -1.236  1.00  0.00           H  
HETATM   17  H9  UNL     1       1.229  -2.359   0.892  1.00  0.00           H  
HETATM   18  H10 UNL     1       2.720  -0.024   1.486  1.00  0.00           H  
HETATM   19  H11 UNL     1       2.587   1.548   0.667  1.00  0.00           H  
HETATM   20  H12 UNL     1       3.586  -0.395  -1.262  1.00  0.00           H  
HETATM   21  H13 UNL     1       4.523  -0.641   0.262  1.00  0.00           H  
HETATM   22  H14 UNL     1       4.538   0.946  -0.520  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5
CONECT    5    6    7   16
CONECT    6   17
CONECT    7    8   18   19
CONECT    8   20   21   22
END
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SMILES for HMDB0040056 (xi-1-(Propylthio)-1-propanethiol)

CCCSC(S)CC
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INCHI for HMDB0040056 (xi-1-(Propylthio)-1-propanethiol)

InChI=1S/C6H14S2/c1-3-5-8-6(7)4-2/h6-7H,3-5H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(Propylsulphanyl)propane-1-thiolHMDB
Chemical FormulaC6H14S2
Average Molecular Weight150.305
Monoisotopic Molecular Weight150.053691828
IUPAC Name1-(propylsulfanyl)propane-1-thiol
Traditional Name1-(propylsulfanyl)propane-1-thiol
CAS Registry NumberNot Available
SMILES
CCCSC(S)CC
InChI Identifier
InChI=1S/C6H14S2/c1-3-5-8-6(7)4-2/h6-7H,3-5H2,1-2H3
InChI KeySTQMMGQDGYHHII-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hemiacetals. Hemiacetals are compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentHemiacetals
Alternative Parents
Substituents
  • Hemiacetal
  • Dithiohemiacetal
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Alkylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
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 Solubility0.12 g/LALOGPS
logP3.41ALOGPS
logP3.05ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)9.56ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity44.95 m³·mol⁻¹ChemAxon
Polarizability18.07 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]+130.63231661259
DarkChem[M-H]-127.77931661259
DeepCCS[M+H]+134.74930932474
DeepCCS[M-H]-132.1330932474
DeepCCS[M-2H]-168.42230932474
DeepCCS[M+Na]+143.2730932474
AllCCS[M+H]+132.132859911
AllCCS[M+H-H2O]+128.332859911
AllCCS[M+NH4]+135.632859911
AllCCS[M+Na]+136.632859911
AllCCS[M-H]-141.632859911
AllCCS[M+Na-2H]-145.232859911
AllCCS[M+HCOO]-149.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
xi-1-(Propylthio)-1-propanethiolCCCSC(S)CC1491.1Standard polar33892256
xi-1-(Propylthio)-1-propanethiolCCCSC(S)CC1059.9Standard non polar33892256
xi-1-(Propylthio)-1-propanethiolCCCSC(S)CC1137.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
xi-1-(Propylthio)-1-propanethiol,1TMS,isomer #1CCCSC(CC)S[Si](C)(C)C1288.8Semi standard non polar33892256
xi-1-(Propylthio)-1-propanethiol,1TMS,isomer #1CCCSC(CC)S[Si](C)(C)C1281.5Standard non polar33892256
xi-1-(Propylthio)-1-propanethiol,1TBDMS,isomer #1CCCSC(CC)S[Si](C)(C)C(C)(C)C1526.3Semi standard non polar33892256
xi-1-(Propylthio)-1-propanethiol,1TBDMS,isomer #1CCCSC(CC)S[Si](C)(C)C(C)(C)C1509.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - xi-1-(Propylthio)-1-propanethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-00bc-9500000000-784773650544ed5ccd1a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - xi-1-(Propylthio)-1-propanethiol 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 - xi-1-(Propylthio)-1-propanethiol 10V, Positive-QTOFsplash10-0ufr-5900000000-662b0ef5e257417d1beb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-1-(Propylthio)-1-propanethiol 20V, Positive-QTOFsplash10-054o-9500000000-82d2b473e5e3b25810242017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-1-(Propylthio)-1-propanethiol 40V, Positive-QTOFsplash10-0006-9000000000-1904818f1cd57c4d9c982017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-1-(Propylthio)-1-propanethiol 10V, Negative-QTOFsplash10-00kb-2900000000-9ad77e9e989cb589feac2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-1-(Propylthio)-1-propanethiol 20V, Negative-QTOFsplash10-0a4i-2900000000-fc51a635fc3a95962b632017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-1-(Propylthio)-1-propanethiol 40V, Negative-QTOFsplash10-053r-9300000000-aa37468bdaa7398912d32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-1-(Propylthio)-1-propanethiol 10V, Positive-QTOFsplash10-004i-9300000000-20ae50875efb84475dc32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-1-(Propylthio)-1-propanethiol 20V, Positive-QTOFsplash10-004i-9100000000-061305550ee3c34f06302021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-1-(Propylthio)-1-propanethiol 40V, Positive-QTOFsplash10-002f-9000000000-4b13793f4d4c71e032e02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-1-(Propylthio)-1-propanethiol 10V, Negative-QTOFsplash10-0002-0900000000-d8676640d910e77357d42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-1-(Propylthio)-1-propanethiol 20V, Negative-QTOFsplash10-0089-9100000000-85bfdaa30256344fd9a72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-1-(Propylthio)-1-propanethiol 40V, Negative-QTOFsplash10-05ai-9200000000-ddd85b5a2263ef52b7452021-09-25Wishart 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 IDFDB019743
KNApSAcK IDNot Available
Chemspider ID13552095
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20475939
PDB IDNot Available
ChEBI ID173641
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.. .