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Showing metabocard for 2-(Methylthio)phenol (HMDB0041281)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:57:10 UTC
Update Date2023-02-21 17:28:37 UTC
HMDB IDHMDB0041281
Secondary Accession Numbers
  • HMDB41281
Metabolite Identification
Common Name2-(Methylthio)phenol
Description2-(Methylthio)phenol belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. 2-(Methylthio)phenol is an egg, garlic, and meaty tasting compound. 2-(Methylthio)phenol has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2-(methylthio)phenol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-(Methylthio)phenol.
Structure
Data?1677000517
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041281 (2-(Methylthio)phenol)


  Mrv0541 05061312322D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for HMDB0041281 (2-(Methylthio)phenol)

HMDB0041281
     RDKit          3D
2-(Methylthio)phenol
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.9508   -0.3479    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    0.3767   -1.1421 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166    0.1363   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -0.9983   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951   -1.1990   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204   -0.2696    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913    0.8642    0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029    1.0660    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147    2.1990    0.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877   -0.0694   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053   -1.4680    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089   -0.0063    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1268   -1.7300   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753   -2.0814   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400   -0.4113    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    1.5933    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576    2.3456    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
M  END
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3D SDF for HMDB0041281 (2-(Methylthio)phenol)


  Mrv0541 05061312322D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041281

> <DATABASE_NAME>
hmdb

> <SMILES>
CSC1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8OS/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3

> <INCHI_KEY>
SOOARYARZPXNAL-UHFFFAOYSA-N

> <FORMULA>
C7H8OS

> <MOLECULAR_WEIGHT>
140.203

> <EXACT_MASS>
140.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.7038195090336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methylsulfanyl)phenol

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.2978976326666665

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.220107219931753

> <JCHEM_PKA_STRONGEST_BASIC>
-5.834162809642598

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.7978

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(methylsulfanyl)phenol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041281 (2-(Methylthio)phenol)

HMDB0041281
     RDKit          3D
2-(Methylthio)phenol
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.9508   -0.3479    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    0.3767   -1.1421 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166    0.1363   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -0.9983   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951   -1.1990   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204   -0.2696    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913    0.8642    0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029    1.0660    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147    2.1990    0.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877   -0.0694   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053   -1.4680    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089   -0.0063    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1268   -1.7300   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753   -2.0814   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400   -0.4113    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    1.5933    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576    2.3456    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0041281 (2-(Methylthio)phenol)

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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1    9                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    7    8                                                  
CONECT    7    5    6    9                                                  
CONECT    8    6                                                            
CONECT    9    1    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0041281 (2-(Methylthio)phenol)

COMPND    HMDB0041281
HETATM    1  C1  UNL     1       2.951  -0.348   0.064  1.00  0.00           C  
HETATM    2  S1  UNL     1       1.796   0.377  -1.142  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.117   0.136  -0.549  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.605  -0.998  -0.886  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.895  -1.199  -0.440  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.520  -0.270   0.366  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.791   0.864   0.699  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.503   1.066   0.254  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.215   2.199   0.592  1.00  0.00           O  
HETATM   10  H1  UNL     1       3.988  -0.069  -0.166  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.905  -1.468   0.025  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.609  -0.006   1.064  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.127  -1.730  -1.514  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.475  -2.081  -0.693  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.540  -0.411   0.728  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.281   1.593   1.331  1.00  0.00           H  
HETATM   17  H8  UNL     1       1.158   2.346   0.266  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   13
CONECT    5    6    6   14
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9
CONECT    9   17
END
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SMILES for HMDB0041281 (2-(Methylthio)phenol)

CSC1=CC=CC=C1O
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INCHI for HMDB0041281 (2-(Methylthio)phenol)

InChI=1S/C7H8OS/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-(methylthio)PhenolChEMBL
2-MethylsulphanylphenolGenerator, HMDB
1-Hydroxy-2-methylmercaptobenzeneHMDB
2-(methylmercapto)PhenolHMDB
2-(Methylsulfanyl)phenolHMDB
2-(methylthio)-PhenolHMDB
2-(methylthio)Phenol, 9ciHMDB
2-HydroxythioanisoleHMDB
2-MethylmercaptophenolHMDB
2-Methylsulfanyl-phenolHMDB
FEMA 3210HMDB
Methyl (2-hydroxyphenyl) sulfideHMDB
O-(methylthio)-PhenolHMDB
O-(methylthio)PhenolHMDB
O-HydroxythioanisoleHMDB
Phenol, O-(methylthio)- (8ci)HMDB
2-(Methylsulphanyl)phenolGenerator
Chemical FormulaC7H8OS
Average Molecular Weight140.203
Monoisotopic Molecular Weight140.029585568
IUPAC Name2-(methylsulfanyl)phenol
Traditional Name2-(methylsulfanyl)phenol
CAS Registry Number1073-29-6
SMILES
CSC1=CC=CC=C1O
InChI Identifier
InChI=1S/C7H8OS/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3
InChI KeySOOARYARZPXNAL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassAryl thioethers
Direct ParentAryl thioethers
Alternative Parents
Substituents
  • Aryl thioether
  • Thiophenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkylarylthioether
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Sulfenyl compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point218.00 to 219.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility4978 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.002 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.79 g/LALOGPS
logP1.76ALOGPS
logP2.3ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)9.22ChemAxon
pKa (Strongest Basic)-5.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.8 m³·mol⁻¹ChemAxon
Polarizability14.7 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]+128.30331661259
DarkChem[M-H]-125.22431661259
DeepCCS[M+H]+128.32530932474
DeepCCS[M-H]-126.31230932474
DeepCCS[M-2H]-162.29130932474
DeepCCS[M+Na]+136.95130932474
AllCCS[M+H]+126.932859911
AllCCS[M+H-H2O]+122.232859911
AllCCS[M+NH4]+131.332859911
AllCCS[M+Na]+132.532859911
AllCCS[M-H]-125.932859911
AllCCS[M+Na-2H]-128.032859911
AllCCS[M+HCOO]-130.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(Methylthio)phenolCSC1=CC=CC=C1O1909.5Standard polar33892256
2-(Methylthio)phenolCSC1=CC=CC=C1O1253.8Standard non polar33892256
2-(Methylthio)phenolCSC1=CC=CC=C1O1232.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-(Methylthio)phenol,1TMS,isomer #1CSC1=CC=CC=C1O[Si](C)(C)C1417.4Semi standard non polar33892256
2-(Methylthio)phenol,1TBDMS,isomer #1CSC1=CC=CC=C1O[Si](C)(C)C(C)(C)C1671.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Methylthio)phenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-4900000000-9df9e3b47559bc3e109e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Methylthio)phenol GC-MS (1 TMS) - 70eV, Positivesplash10-022a-6910000000-f26079acf8aa99890f4f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Methylthio)phenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Methylthio)phenol 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-(Methylthio)phenol 10V, Positive-QTOFsplash10-0006-0900000000-8716e65251cb82b4a74c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)phenol 20V, Positive-QTOFsplash10-01ox-3900000000-e5f23b55db1dcb6253272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)phenol 40V, Positive-QTOFsplash10-0006-9100000000-4663500751fdcc793b022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)phenol 10V, Negative-QTOFsplash10-000i-2900000000-1417b59e5871cf0646362016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)phenol 20V, Negative-QTOFsplash10-000l-7900000000-13ded1ee88593bfd046d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)phenol 40V, Negative-QTOFsplash10-0006-9200000000-3000f103cdff6e05e0ca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)phenol 10V, Negative-QTOFsplash10-000i-0900000000-b218bfe9d9f05c2637f92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)phenol 20V, Negative-QTOFsplash10-000l-8900000000-3694fefcea53e5916ec12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)phenol 40V, Negative-QTOFsplash10-0006-9000000000-800bea25b39657bb46db2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)phenol 10V, Positive-QTOFsplash10-0006-0900000000-513995764a1a56c09c632021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)phenol 20V, Positive-QTOFsplash10-03di-9400000000-0e97d57a749a3da8c5952021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)phenol 40V, Positive-QTOFsplash10-0gvk-9000000000-5872fbab66ef76c037472021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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+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 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 IDFDB021197
KNApSAcK IDC00056838
Chemspider ID55201
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61261
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1035511
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.. .