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Showing metabocard for 2-Mercaptopropanoic acid (HMDB0031520)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:48 UTC
Update Date2023-02-21 17:20:44 UTC
HMDB IDHMDB0031520
Secondary Accession Numbers
  • HMDB31520
Metabolite Identification
Common Name2-Mercaptopropanoic acid
Description2-Mercaptopropanoic acid, also known as 2-thiolactic acid or 2-thiolactate, belongs to the class of organic compounds known as alpha-mercaptocarboxylic acids. These are carboxylic acids that bear a thiol group at the C-2 position. Alpha-mercaptocarboxylic acids have the general formula RC(S)C(=O)O, where R = H, organyl group. 2-Mercaptopropanoic acid is a meaty, roasted, and sulfurous tasting compound. Based on a literature review a significant number of articles have been published on 2-Mercaptopropanoic acid.
Structure
Data?1677000044
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031520 (2-Mercaptopropanoic acid)


  Mrv0541 05061305582D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
M  END
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3D MOL for HMDB0031520 (2-Mercaptopropanoic acid)

HMDB0031520
     RDKit          3D
2-Mercaptopropanoic acid
 12 11  0  0  0  0  0  0  0  0999 V2000
   -0.6173   -0.8540   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120    0.4623   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    1.5072    0.6249 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291    0.2675    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    0.6459    2.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072   -0.3444    0.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -1.5897   -0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459   -0.7793   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351   -1.2026   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    1.0028   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791    1.1631    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240   -0.2788   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  6 12  1  0
M  END
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3D SDF for HMDB0031520 (2-Mercaptopropanoic acid)


  Mrv0541 05061305582D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031520

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(S)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)

> <INCHI_KEY>
PMNLUUOXGOOLSP-UHFFFAOYSA-N

> <FORMULA>
C3H6O2S

> <MOLECULAR_WEIGHT>
106.144

> <EXACT_MASS>
106.008850126

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.035380959544131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-sulfanylpropanoic acid

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.5719839493333331

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.75754549564817

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.349081695513381

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
24.966800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiolactic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031520 (2-Mercaptopropanoic acid)

HMDB0031520
     RDKit          3D
2-Mercaptopropanoic acid
 12 11  0  0  0  0  0  0  0  0999 V2000
   -0.6173   -0.8540   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120    0.4623   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    1.5072    0.6249 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291    0.2675    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    0.6459    2.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072   -0.3444    0.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -1.5897   -0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459   -0.7793   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351   -1.2026   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    1.0028   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791    1.1631    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240   -0.2788   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  6 12  1  0
M  END
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PDB for HMDB0031520 (2-Mercaptopropanoic acid)

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       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   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  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM    6  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0031520 (2-Mercaptopropanoic acid)

COMPND    HMDB0031520
HETATM    1  C1  UNL     1      -0.617  -0.854  -0.588  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.112   0.462  -0.052  1.00  0.00           C  
HETATM    3  S1  UNL     1      -1.387   1.507   0.625  1.00  0.00           S  
HETATM    4  C3  UNL     1       1.029   0.267   0.889  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.978   0.646   2.088  1.00  0.00           O  
HETATM    6  O2  UNL     1       2.207  -0.344   0.482  1.00  0.00           O  
HETATM    7  H1  UNL     1       0.208  -1.590  -0.450  1.00  0.00           H  
HETATM    8  H2  UNL     1      -0.846  -0.779  -1.675  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.535  -1.203  -0.089  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.329   1.003  -0.942  1.00  0.00           H  
HETATM   11  H5  UNL     1      -2.679   1.163   0.227  1.00  0.00           H  
HETATM   12  H6  UNL     1       2.424  -0.279  -0.514  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    4   10
CONECT    3   11
CONECT    4    5    5    6
CONECT    6   12
END
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SMILES for HMDB0031520 (2-Mercaptopropanoic acid)

CC(S)C(O)=O
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INCHI for HMDB0031520 (2-Mercaptopropanoic acid)

InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Mercaptopropionic acidChEBI
2-Thiolactic acidChEBI
2-Thiolpropionic acidChEBI
alpha-Mercaptopropanoic acidChEBI
alpha-Mercaptopropionic acidChEBI
Thiolactic acidChEBI
2-MercaptopropionateGenerator
2-ThiolactateGenerator
2-ThiolpropionateGenerator
a-MercaptopropanoateGenerator
a-Mercaptopropanoic acidGenerator
alpha-MercaptopropanoateGenerator
Α-mercaptopropanoateGenerator
Α-mercaptopropanoic acidGenerator
a-MercaptopropionateGenerator
a-Mercaptopropionic acidGenerator
alpha-MercaptopropionateGenerator
Α-mercaptopropionateGenerator
Α-mercaptopropionic acidGenerator
ThiolactateGenerator
2-MercaptopropanoateGenerator
2-mercapto-Propanoic acidHMDB
2-mercapto-Propionic acidHMDB
2-Sulfanylpropanoic acidHMDB
alpha -Mercaptopropanoic acidHMDB
alpha -Mercaptopropionic acidHMDB
FEMA 3180HMDB
Ammonium thiolactateMeSH
Thiolactic acid, (S)-isomerMeSH
Thiolactic acid, disilver salt (+1)MeSH
Thiolactic acid, monoammonium saltMeSH
Thiolactic acid, calcium salt (2:1)MeSH
Thiolactic acid, strontium salt (2:1)MeSH
Thiolactic acid, (R)-isomerMeSH
Thiolactic acid, monolithium saltMeSH
Chemical FormulaC3H6O2S
Average Molecular Weight106.144
Monoisotopic Molecular Weight106.008850126
IUPAC Name2-sulfanylpropanoic acid
Traditional Namethiolactic acid
CAS Registry Number79-42-5
SMILES
CC(S)C(O)=O
InChI Identifier
InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)
InChI KeyPMNLUUOXGOOLSP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-mercaptocarboxylic acids. These are carboxylic acids that bear a thiol group at the C-2 position. Alpha-mercaptocarboxylic acids have the general formula RC(S)C(=O)O, where R = H, organyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct Parentalpha-Mercaptocarboxylic acids
Alternative Parents
Substituents
  • 2-mercaptocarboxylic acid
  • Monocarboxylic acid or derivatives
  • Alkylthiol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point12 °CNot Available
Boiling Point117.00 °C. @ 16.00 mm HgThe Good Scents Company Information System
Water Solubility115200 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.492 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility16.5 g/LALOGPS
logP0.62ALOGPS
logP0.57ChemAxon
logS-0.81ALOGPS
pKa (Strongest Acidic)4.35ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity24.97 m³·mol⁻¹ChemAxon
Polarizability10.04 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]+119.37431661259
DarkChem[M-H]-114.21531661259
DeepCCS[M+H]+132.37230932474
DeepCCS[M-H]-129.57430932474
DeepCCS[M-2H]-166.09830932474
DeepCCS[M+Na]+140.54630932474
AllCCS[M+H]+127.032859911
AllCCS[M+H-H2O]+122.732859911
AllCCS[M+NH4]+130.932859911
AllCCS[M+Na]+132.132859911
AllCCS[M-H]-130.932859911
AllCCS[M+Na-2H]-135.632859911
AllCCS[M+HCOO]-140.732859911

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, 2022.1.85 minutes32390414
Predicted by Siyang on May 30, 202211.6257 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.99 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid98.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1635.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid439.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid136.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid307.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid95.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid380.7 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 Acid525.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)577.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid819.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid274.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1099.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid312.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid329.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate723.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA350.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water258.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Mercaptopropanoic acidCC(S)C(O)=O2068.4Standard polar33892256
2-Mercaptopropanoic acidCC(S)C(O)=O919.3Standard non polar33892256
2-Mercaptopropanoic acidCC(S)C(O)=O968.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Mercaptopropanoic acid,1TMS,isomer #1CC(S)C(=O)O[Si](C)(C)C975.5Semi standard non polar33892256
2-Mercaptopropanoic acid,1TMS,isomer #2CC(S[Si](C)(C)C)C(=O)O1146.2Semi standard non polar33892256
2-Mercaptopropanoic acid,2TMS,isomer #1CC(S[Si](C)(C)C)C(=O)O[Si](C)(C)C1218.2Semi standard non polar33892256
2-Mercaptopropanoic acid,2TMS,isomer #1CC(S[Si](C)(C)C)C(=O)O[Si](C)(C)C1171.4Standard non polar33892256
2-Mercaptopropanoic acid,1TBDMS,isomer #1CC(S)C(=O)O[Si](C)(C)C(C)(C)C1214.1Semi standard non polar33892256
2-Mercaptopropanoic acid,1TBDMS,isomer #2CC(S[Si](C)(C)C(C)(C)C)C(=O)O1397.2Semi standard non polar33892256
2-Mercaptopropanoic acid,2TBDMS,isomer #1CC(S[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1647.3Semi standard non polar33892256
2-Mercaptopropanoic acid,2TBDMS,isomer #1CC(S[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1621.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Mercaptopropanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-08ou-9100000000-1ddf1e7864794c2a9d672017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Mercaptopropanoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-024r-9300000000-c8b327dd622ce8610af72017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Mercaptopropanoic acid 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-Mercaptopropanoic acid 10V, Positive-QTOFsplash10-000i-9200000000-8e01a7bcebf854db93b82015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Mercaptopropanoic acid 20V, Positive-QTOFsplash10-08g0-9100000000-6a8bb0d8374bd2086a272015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Mercaptopropanoic acid 40V, Positive-QTOFsplash10-0a4r-9000000000-32e7619d6cd6cc5ac61e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Mercaptopropanoic acid 10V, Negative-QTOFsplash10-0a4i-6900000000-82a7fd269418d8e682992015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Mercaptopropanoic acid 20V, Negative-QTOFsplash10-052r-9300000000-05b84a2072b802d6d6852015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Mercaptopropanoic acid 40V, Negative-QTOFsplash10-0fer-9000000000-54b8055a55c3e7f9c3042015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Mercaptopropanoic acid 10V, Positive-QTOFsplash10-06ri-9300000000-6c6126220fa27a3b87f22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Mercaptopropanoic acid 20V, Positive-QTOFsplash10-03di-9000000000-ff9c437be9955d96c16e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Mercaptopropanoic acid 40V, Positive-QTOFsplash10-03di-9000000000-837019e0985800dc60db2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Mercaptopropanoic acid 10V, Negative-QTOFsplash10-0a4i-2900000000-df5a3761ea71e7c2a2072021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Mercaptopropanoic acid 20V, Negative-QTOFsplash10-053r-9100000000-6fefeb2e7bef315a22de2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Mercaptopropanoic acid 40V, Negative-QTOFsplash10-001i-9000000000-6f2915ed00c7319209c62021-09-22Wishart 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 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 IDFDB008120
KNApSAcK IDNot Available
Chemspider ID56121
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkThiolactic acid
METLIN IDNot Available
PubChem Compound62326
PDB IDNot Available
ChEBI ID47872
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1028751
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.. .