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Showing metabocard for 2-Pyridinemethanethiol (HMDB0041346)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:01:09 UTC
Update Date2023-02-21 17:28:39 UTC
HMDB IDHMDB0041346
Secondary Accession Numbers
  • HMDB41346
Metabolite Identification
Common Name2-Pyridinemethanethiol
Description2-Pyridinemethanethiol belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. 2-Pyridinemethanethiol is a beef, meaty, and roasted tasting compound. Based on a literature review very few articles have been published on 2-Pyridinemethanethiol.
Structure
Data?1677000519
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041346 (2-Pyridinemethanethiol)


  Mrv0541 05061312362D          

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    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
    0.0000    0.8250    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
    0.7145    2.0625    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
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041346 (2-Pyridinemethanethiol)

HMDB0041346
     RDKit          3D
2-Pyridinemethanethiol
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.8795    1.1191   -0.4312 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -0.4663   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297   -0.2797   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169   -0.2515    1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379   -0.0791    1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645    0.0626    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939    0.0264   -1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679   -0.1420   -1.3189 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288    2.1699    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -1.1490    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.9342   -1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001   -0.3667    1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -0.0538    2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533    0.2016    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827    0.1427   -1.9990 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  3  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
M  END
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3D SDF for HMDB0041346 (2-Pyridinemethanethiol)


  Mrv0541 05061312362D          

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    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
    0.0000    0.8250    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
    0.7145    2.0625    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
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041346

> <DATABASE_NAME>
hmdb

> <SMILES>
SCC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NS/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2

> <INCHI_KEY>
SJIIDWBFRZACDQ-UHFFFAOYSA-N

> <FORMULA>
C6H7NS

> <MOLECULAR_WEIGHT>
125.191

> <EXACT_MASS>
125.029919919

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.323027464332796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridin-2-ylmethanethiol

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.113508979333333

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.760212093526349

> <JCHEM_PKA_STRONGEST_BASIC>
4.936831411436465

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
36.321799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-pyridinemethanethiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0041346 (2-Pyridinemethanethiol)

HMDB0041346
     RDKit          3D
2-Pyridinemethanethiol
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.8795    1.1191   -0.4312 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -0.4663   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297   -0.2797   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169   -0.2515    1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379   -0.0791    1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645    0.0626    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939    0.0264   -1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679   -0.1420   -1.3189 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288    2.1699    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -1.1490    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.9342   -1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001   -0.3667    1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -0.0538    2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533    0.2016    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827    0.1427   -1.9990 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  3  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
M  END
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PDB for HMDB0041346 (2-Pyridinemethanethiol)

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   0.000   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    8  S   UNK     0       0.000   4.620   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    7                                                  
CONECT    7    4    6                                                       
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0041346 (2-Pyridinemethanethiol)

COMPND    HMDB0041346
HETATM    1  S1  UNL     1       2.880   1.119  -0.431  1.00  0.00           S  
HETATM    2  C1  UNL     1       1.995  -0.466  -0.406  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.530  -0.280  -0.239  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.017  -0.252   1.029  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.338  -0.079   1.188  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.164   0.063   0.100  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.594   0.026  -1.150  1.00  0.00           C  
HETATM    8  N1  UNL     1      -0.268  -0.142  -1.319  1.00  0.00           N  
HETATM    9  H1  UNL     1       2.029   2.170   0.011  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.372  -1.149   0.358  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.143  -0.934  -1.403  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.700  -0.367   1.866  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.765  -0.054   2.182  1.00  0.00           H  
HETATM   14  H6  UNL     1      -3.253   0.202   0.213  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.283   0.143  -1.999  1.00  0.00           H  
CONECT    1    2    9
CONECT    2    3   10   11
CONECT    3    4    4    8
CONECT    4    5   12
CONECT    5    6    6   13
CONECT    6    7   14
CONECT    7    8    8   15
END
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SMILES for HMDB0041346 (2-Pyridinemethanethiol)

SCC1=CC=CC=N1
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INCHI for HMDB0041346 (2-Pyridinemethanethiol)

InChI=1S/C6H7NS/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-(Mercaptomethyl)pyridineHMDB
2-(Thiomethyl)pyridineHMDB
2-PicolylthiolHMDB
2-PyridinylmethanethiolHMDB
2-Pyridinylmethyl mercaptanHMDB
2-Pyridylmethyl mercaptanHMDB
FEMA 3232HMDB
Pyridine-2-thiocarbinolHMDB
Chemical FormulaC6H7NS
Average Molecular Weight125.191
Monoisotopic Molecular Weight125.029919919
IUPAC Namepyridin-2-ylmethanethiol
Traditional Name2-pyridinemethanethiol
CAS Registry Number2044-73-7
SMILES
SCC1=CC=CC=N1
InChI Identifier
InChI=1S/C6H7NS/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2
InChI KeySJIIDWBFRZACDQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassNot Available
Direct ParentPyridines and derivatives
Alternative Parents
Substituents
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Alkylthiol
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point57.00 to 58.00 °C. @ 0.60 mm HgThe Good Scents Company Information System
Water Solubility149900 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.355 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.68 g/LALOGPS
logP1.46ALOGPS
logP1.11ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)9.76ChemAxon
pKa (Strongest Basic)4.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.32 m³·mol⁻¹ChemAxon
Polarizability13.32 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]+124.07831661259
DarkChem[M-H]-121.07631661259
DeepCCS[M+H]+125.66630932474
DeepCCS[M-H]-122.88530932474
DeepCCS[M-2H]-159.24130932474
DeepCCS[M+Na]+134.09530932474
AllCCS[M+H]+123.832859911
AllCCS[M+H-H2O]+118.932859911
AllCCS[M+NH4]+128.432859911
AllCCS[M+Na]+129.832859911
AllCCS[M-H]-124.732859911
AllCCS[M+Na-2H]-127.232859911
AllCCS[M+HCOO]-130.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.06 minutes32390414
Predicted by Siyang on May 30, 202211.0422 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.33 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid60.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1740.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid394.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid131.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid270.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid82.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid357.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid515.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)447.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid866.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid54.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1020.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid272.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid305.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate556.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA441.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water125.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-PyridinemethanethiolSCC1=CC=CC=N11847.9Standard polar33892256
2-PyridinemethanethiolSCC1=CC=CC=N11245.8Standard non polar33892256
2-PyridinemethanethiolSCC1=CC=CC=N11193.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Pyridinemethanethiol,1TMS,isomer #1C[Si](C)(C)SCC1=CC=CC=N11352.0Semi standard non polar33892256
2-Pyridinemethanethiol,1TMS,isomer #1C[Si](C)(C)SCC1=CC=CC=N11231.2Standard non polar33892256
2-Pyridinemethanethiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCC1=CC=CC=N11597.6Semi standard non polar33892256
2-Pyridinemethanethiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCC1=CC=CC=N11460.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Pyridinemethanethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9300000000-56dd41e193708efc55472017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Pyridinemethanethiol 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-Pyridinemethanethiol 10V, Positive-QTOFsplash10-004i-0900000000-b5172d76d89286b372fa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pyridinemethanethiol 20V, Positive-QTOFsplash10-004i-3900000000-998e757c99da0425586e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pyridinemethanethiol 40V, Positive-QTOFsplash10-0zfs-9000000000-8549f58bf3440dc28e4f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pyridinemethanethiol 10V, Negative-QTOFsplash10-00di-0900000000-1f2f1917492492f5c87f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pyridinemethanethiol 20V, Negative-QTOFsplash10-00di-1900000000-f710bcd94fa54b93e8c32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pyridinemethanethiol 40V, Negative-QTOFsplash10-05dl-9100000000-b3672d335b0654789b562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pyridinemethanethiol 10V, Positive-QTOFsplash10-004l-4900000000-3fdb219d3b526efc51e52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pyridinemethanethiol 20V, Positive-QTOFsplash10-0006-9100000000-312eadcaa9497ab2df342021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pyridinemethanethiol 40V, Positive-QTOFsplash10-0gb9-9000000000-b71f5d29e9923b61d6cd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pyridinemethanethiol 10V, Negative-QTOFsplash10-00di-3900000000-b9da197491ce988219d02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pyridinemethanethiol 20V, Negative-QTOFsplash10-00di-1900000000-1b2d4b87ea86b532e1292021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pyridinemethanethiol 40V, Negative-QTOFsplash10-03di-9000000000-b864e8f6ffd93d6f82052021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H 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 IDFDB021269
KNApSAcK IDNot Available
Chemspider ID224560
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound256071
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1035641
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.. .