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Showing metabocard for 3-(Methylthio)-1-propanol (HMDB0031716)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:45:00 UTC
Update Date2023-02-21 17:21:14 UTC
HMDB IDHMDB0031716
Secondary Accession Numbers
  • HMDB31716
Metabolite Identification
Common Name3-(Methylthio)-1-propanol
Description3-(Methylthio)-1-propanol, also known as methionol or 3-(methylsulfanyl)-1-propanol, belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. An alkyl sulfide that is propan-1-ol substituted by a methylsulfanyl group at position 3. 3-(Methylthio)-1-propanol is a sweet, onion, and potato tasting compound. 3-(Methylthio)-1-propanol has been detected, but not quantified, in several different foods, such as beans, lemon grass, mollusks, limes, and orange bell peppers. This could make 3-(methylthio)-1-propanol a potential biomarker for the consumption of these foods.
Structure
Data?1677000074
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031716 (3-(Methylthio)-1-propanol)


  Mrv1652305261923562D          

  6  5  0  0  0  0            999 V2000
    3.3809    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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031716 (3-(Methylthio)-1-propanol)

HMDB0031716
     RDKit          3D
3-(Methylthio)-1-propanol
 16 15  0  0  0  0  0  0  0  0999 V2000
    2.7029    0.9765   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398    0.9215   -0.5516 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725   -0.7719   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775   -0.9535   -0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932   -0.0645    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057    1.2897   -0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    1.0905    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201    1.7525   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479    0.0005   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -1.0600    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -1.4806   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468   -2.0013   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -0.7954   -1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -0.3536    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270   -0.2427   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    1.6923   -0.6788 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
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
M  END
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3D SDF for HMDB0031716 (3-(Methylthio)-1-propanol)


  Mrv1652305261923562D          

  6  5  0  0  0  0            999 V2000
    3.3809    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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031716

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3

> <INCHI_KEY>
CZUGFKJYCPYHHV-UHFFFAOYSA-N

> <FORMULA>
C4H10OS

> <MOLECULAR_WEIGHT>
106.187

> <EXACT_MASS>
106.045235632

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.261882264899016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(methylsulfanyl)propan-1-ol

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
0.4896592643333335

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.947308474647468

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3844472731891972

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
30.098599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methionol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031716 (3-(Methylthio)-1-propanol)

HMDB0031716
     RDKit          3D
3-(Methylthio)-1-propanol
 16 15  0  0  0  0  0  0  0  0999 V2000
    2.7029    0.9765   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398    0.9215   -0.5516 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725   -0.7719   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775   -0.9535   -0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932   -0.0645    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057    1.2897   -0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    1.0905    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201    1.7525   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479    0.0005   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -1.0600    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -1.4806   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468   -2.0013   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -0.7954   -1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -0.3536    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270   -0.2427   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    1.6923   -0.6788 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
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
M  END
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PDB for HMDB0031716 (3-(Methylthio)-1-propanol)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM    6  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3                                                            
CONECT    6    1    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0031716 (3-(Methylthio)-1-propanol)

COMPND    HMDB0031716
HETATM    1  C1  UNL     1       2.703   0.976  -0.054  1.00  0.00           C  
HETATM    2  S1  UNL     1       0.940   0.921  -0.552  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.372  -0.772  -0.281  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.077  -0.954  -0.655  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.993  -0.064   0.142  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.706   1.290  -0.039  1.00  0.00           O  
HETATM    7  H1  UNL     1       2.811   1.091   1.029  1.00  0.00           H  
HETATM    8  H2  UNL     1       3.220   1.753  -0.652  1.00  0.00           H  
HETATM    9  H3  UNL     1       3.148   0.001  -0.386  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.532  -1.060   0.775  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.970  -1.481  -0.890  1.00  0.00           H  
HETATM   12  H6  UNL     1      -1.347  -2.001  -0.408  1.00  0.00           H  
HETATM   13  H7  UNL     1      -1.235  -0.795  -1.727  1.00  0.00           H  
HETATM   14  H8  UNL     1      -1.961  -0.354   1.211  1.00  0.00           H  
HETATM   15  H9  UNL     1      -3.027  -0.243  -0.204  1.00  0.00           H  
HETATM   16  H10 UNL     1      -2.350   1.692  -0.679  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3
CONECT    3    4   10   11
CONECT    4    5   12   13
CONECT    5    6   14   15
CONECT    6   16
END
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SMILES for HMDB0031716 (3-(Methylthio)-1-propanol)

CSCCCO
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INCHI for HMDB0031716 (3-(Methylthio)-1-propanol)

InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-(Methylthio)propyl alcoholChEBI
3-Hydroxypropyl methyl sulfideChEBI
3-Methylmercapto-1-propanolChEBI
gamma-Methylmercaptopropyl alcoholChEBI
MethionolChEBI
3-Hydroxypropyl methyl sulphideGenerator
g-Methylmercaptopropyl alcoholGenerator
Γ-methylmercaptopropyl alcoholGenerator
3-(Methylsulfanyl)-1-propanolHMDB
3-(Methylsulfanyl)propan-1-olHMDB
3-(Methylsulfanyl)propanolHMDB
3-(Methylsulfanyl)propanol (methionol)HMDB
3-(methylthio)PropanolHMDB
3-Methylsulfanyl-1-propanolHMDB
3-Methylsulfanyl-propan-1-olHMDB
3-MethylthiopropanolHMDB
3-Methylthiopropyl alcoholHMDB
FEMA 3415HMDB
gamma-Hydroxypropyl methyl sulfideHMDB
laquo gammaraquo -Methylmercaptopropyl alcoholHMDB
Methyl 3-hydroxypropylsulfideHMDB
MethylmercaptopropanolHMDB
Chemical FormulaC4H10OS
Average Molecular Weight106.187
Monoisotopic Molecular Weight106.045235632
IUPAC Name3-(methylsulfanyl)propan-1-ol
Traditional Namemethionol
CAS Registry Number505-10-2
SMILES
CSCCCO
InChI Identifier
InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3
InChI KeyCZUGFKJYCPYHHV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassDialkylthioethers
Direct ParentDialkylthioethers
Alternative Parents
Substituents
  • Dialkylthioether
  • Sulfenyl compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 Point89.00 to 90.00 °C. @ 13.00 mm HgThe Good Scents Company Information System
Water Solubility47450 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.417 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility33.1 g/LALOGPS
logP0.32ALOGPS
logP0.49ChemAxon
logS-0.51ALOGPS
pKa (Strongest Acidic)15.95ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.1 m³·mol⁻¹ChemAxon
Polarizability12.26 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]+120.02331661259
DarkChem[M-H]-115.30631661259
DeepCCS[M+H]+125.68230932474
DeepCCS[M-H]-123.75330932474
DeepCCS[M-2H]-159.41330932474
DeepCCS[M+Na]+133.86430932474
AllCCS[M+H]+124.432859911
AllCCS[M+H-H2O]+120.232859911
AllCCS[M+NH4]+128.332859911
AllCCS[M+Na]+129.432859911
AllCCS[M-H]-138.432859911
AllCCS[M+Na-2H]-143.132859911
AllCCS[M+HCOO]-148.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(Methylthio)-1-propanolCSCCCO1705.3Standard polar33892256
3-(Methylthio)-1-propanolCSCCCO917.4Standard non polar33892256
3-(Methylthio)-1-propanolCSCCCO970.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-(Methylthio)-1-propanol,1TMS,isomer #1CSCCCO[Si](C)(C)C1071.6Semi standard non polar33892256
3-(Methylthio)-1-propanol,1TBDMS,isomer #1CSCCCO[Si](C)(C)C(C)(C)C1289.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-(Methylthio)-1-propanol EI-B (Non-derivatized)splash10-0a4j-9100000000-a11a6dbaea6cd0cb9f502017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-(Methylthio)-1-propanol EI-B (Non-derivatized)splash10-0a4j-9100000000-a11a6dbaea6cd0cb9f502018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Methylthio)-1-propanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-06r2-9000000000-34c36a40670c8de33c282016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Methylthio)-1-propanol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9300000000-41202754d4ee11ff7fcf2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Methylthio)-1-propanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Methylthio)-1-propanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4i-9100000000-332b40f5beb6c58ca81f2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)-1-propanol 10V, Positive-QTOFsplash10-0a4r-9500000000-49e15e6d1eaae7a037ba2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)-1-propanol 20V, Positive-QTOFsplash10-052u-9100000000-e136b908cf3f3fea1dd22015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)-1-propanol 40V, Positive-QTOFsplash10-0006-9000000000-fa5649deb8a729215ea82015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)-1-propanol 10V, Negative-QTOFsplash10-0a4j-9500000000-8ae73a9d14b70bc1e6d22015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)-1-propanol 20V, Negative-QTOFsplash10-0002-9100000000-061d0545db429dc401a12015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)-1-propanol 40V, Negative-QTOFsplash10-0002-9000000000-06b804c9a42c5717d6212015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)-1-propanol 10V, Negative-QTOFsplash10-0a4j-5900000000-6ec4872a4afc471bd8422021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)-1-propanol 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)-1-propanol 40V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)-1-propanol 10V, Positive-QTOFsplash10-0bti-9300000000-aab7c279d9f8ea0430ff2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)-1-propanol 20V, Positive-QTOFsplash10-03di-9000000000-7f90f96d9ac98281005a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)-1-propanol 40V, Positive-QTOFsplash10-03di-9000000000-51f17395e1d45c8b08f92021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H 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]-)2023-02-04FELIX 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
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008379
KNApSAcK IDC00050419
Chemspider ID10016
KEGG Compound IDNot Available
BioCyc IDCPD-7037
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10448
PDB IDNot Available
ChEBI ID49019
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1009051
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.. .