Hmdb loader

Showing metabocard for 3-Mercaptopropanoic acid (HMDB0041604)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:17:51 UTC
Update Date2023-02-21 17:28:51 UTC
HMDB IDHMDB0041604
Secondary Accession Numbers
  • HMDB41604
Metabolite Identification
Common Name3-Mercaptopropanoic acid
Description3-Mercaptopropanoic acid, also known as 3-thiolpropanoate or 3-thiohydracrylic acid, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. 3-Mercaptopropanoic acid exists in all living organisms, ranging from bacteria to humans. 3-Mercaptopropanoic acid is a roasted and sulfurous tasting compound. 3-Mercaptopropanoic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 3-Mercaptopropanoic acid.
Structure
Data?1677000531
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041604 (3-Mercaptopropanoic acid)

Structure #1
  Mrv0541 02241207092D          

  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
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041604 (3-Mercaptopropanoic acid)

HMDB0041604
     RDKit          3D
3-Mercaptopropanoic acid
 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2304    1.3309    1.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929    0.6945    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    0.3764   -0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804    0.2914   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448   -0.5621    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884   -0.9690   -0.5448 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605   -0.4807    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991    1.1993   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -0.2896   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085   -1.5008    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111   -0.0518    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346   -0.0385   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
M  END
Download

3D SDF for HMDB0041604 (3-Mercaptopropanoic acid)

Structure #1
  Mrv0541 02241207092D          

  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
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041604

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCS

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)

> <INCHI_KEY>
DKIDEFUBRARXTE-UHFFFAOYSA-N

> <FORMULA>
C3H6O2S

> <MOLECULAR_WEIGHT>
106.144

> <EXACT_MASS>
106.008850126

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.202464668863485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
0.44778837199999993

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.207254896328308

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5650648839009635

> <JCHEM_PKA_STRONGEST_BASIC>
-9.578019909528756

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
25.073900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-mercaptopropionic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041604 (3-Mercaptopropanoic acid)

HMDB0041604
     RDKit          3D
3-Mercaptopropanoic acid
 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2304    1.3309    1.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929    0.6945    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    0.3764   -0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804    0.2914   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448   -0.5621    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884   -0.9690   -0.5448 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605   -0.4807    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991    1.1993   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -0.2896   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085   -1.5008    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111   -0.0518    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346   -0.0385   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
M  END
Download

PDB for HMDB0041604 (3-Mercaptopropanoic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         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       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.620  -2.667   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.620   0.000   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    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    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
Download

3D PDB for HMDB0041604 (3-Mercaptopropanoic acid)

COMPND    HMDB0041604
HETATM    1  O1  UNL     1       1.230   1.331   1.419  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.293   0.695   0.338  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.537   0.376  -0.177  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.080   0.291  -0.374  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.845  -0.562   0.473  1.00  0.00           C  
HETATM    6  S1  UNL     1      -2.288  -0.969  -0.545  1.00  0.00           S  
HETATM    7  H1  UNL     1       3.061  -0.481   0.068  1.00  0.00           H  
HETATM    8  H2  UNL     1      -0.499   1.199  -0.706  1.00  0.00           H  
HETATM    9  H3  UNL     1       0.285  -0.290  -1.295  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.308  -1.501   0.780  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.211  -0.052   1.381  1.00  0.00           H  
HETATM   12  H6  UNL     1      -3.335  -0.038  -0.310  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    7
CONECT    4    5    8    9
CONECT    5    6   10   11
CONECT    6   12
END
Download

SMILES for HMDB0041604 (3-Mercaptopropanoic acid)

OC(=O)CCS
Download

INCHI for HMDB0041604 (3-Mercaptopropanoic acid)

InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Mercaptoethanecarboxylic acidChEBI
3-Mercaptopropionic acidChEBI
3-Thiohydracrylic acidChEBI
3-Thiolpropanoic acidChEBI
3-Thiopropanoic acidChEBI
3-Thiopropionic acidChEBI
3MPAChEBI
beta-Mercaptopropionic acidChEBI
beta-Thiopropionic acidChEBI
2-MercaptoethanecarboxylateGenerator
3-MercaptopropionateGenerator
3-ThiohydracrylateGenerator
3-ThiolpropanoateGenerator
3-ThiopropanoateGenerator
3-ThiopropionateGenerator
b-MercaptopropionateGenerator
b-Mercaptopropionic acidGenerator
beta-MercaptopropionateGenerator
Β-mercaptopropionateGenerator
Β-mercaptopropionic acidGenerator
b-ThiopropionateGenerator
b-Thiopropionic acidGenerator
beta-ThiopropionateGenerator
Β-thiopropionateGenerator
Β-thiopropionic acidGenerator
3-MercaptopropanoateGenerator
3-Mercaptopropanoic acid, 9ciHMDB
Thiohydracrylic acidHMDB
3 Mercaptopropanoic acidMeSH, HMDB
Acid, 3-mercaptopropionicMeSH, HMDB
3 Mercaptopropionic acidMeSH, HMDB
Acid, 3-mercaptopropanoicMeSH, HMDB
beta MercaptopropionateMeSH, HMDB
Chemical FormulaC3H6O2S
Average Molecular Weight106.144
Monoisotopic Molecular Weight106.008850126
IUPAC Name3-sulfanylpropanoic acid
Traditional Name3-mercaptopropionic acid
CAS Registry Number107-96-0
SMILES
OC(=O)CCS
InChI Identifier
InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)
InChI KeyDKIDEFUBRARXTE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct ParentCarboxylic acids
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • 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 applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point16.8 °CNot Available
Boiling Point110.00 to 111.00 °C. @ 15.00 mm HgThe Good Scents Company Information System
Water Solubility0Not Available
LogP0.430The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility15.5 g/LALOGPS
logP0.34ALOGPS
logP0.45ChemAxon
logS-0.84ALOGPS
pKa (Strongest Acidic)4.57ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.07 m³·mol⁻¹ChemAxon
Polarizability10.2 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]+119.50931661259
DarkChem[M-H]-112.97931661259
DeepCCS[M+H]+124.0730932474
DeepCCS[M-H]-122.08930932474
DeepCCS[M-2H]-157.60730932474
DeepCCS[M+Na]+131.7530932474
AllCCS[M+H]+125.932859911
AllCCS[M+H-H2O]+121.732859911
AllCCS[M+NH4]+129.932859911
AllCCS[M+Na]+131.132859911
AllCCS[M-H]-132.032859911
AllCCS[M+Na-2H]-136.732859911
AllCCS[M+HCOO]-141.832859911

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, 2022.2.07 minutes32390414
Predicted by Siyang on May 30, 202211.071 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.37 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid126.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1713.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid413.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid124.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid288.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid105.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid360.0 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 Acid465.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)647.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid791.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid187.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1035.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid302.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid296.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate769.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA370.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water291.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Mercaptopropanoic acidOC(=O)CCS2361.2Standard polar33892256
3-Mercaptopropanoic acidOC(=O)CCS992.3Standard non polar33892256
3-Mercaptopropanoic acidOC(=O)CCS1028.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Mercaptopropanoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CCS1080.9Semi standard non polar33892256
3-Mercaptopropanoic acid,1TMS,isomer #2C[Si](C)(C)SCCC(=O)O1233.8Semi standard non polar33892256
3-Mercaptopropanoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CCS[Si](C)(C)C1316.6Semi standard non polar33892256
3-Mercaptopropanoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CCS[Si](C)(C)C1344.8Standard non polar33892256
3-Mercaptopropanoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCS1339.5Semi standard non polar33892256
3-Mercaptopropanoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)SCCC(=O)O1460.9Semi standard non polar33892256
3-Mercaptopropanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCS[Si](C)(C)C(C)(C)C1772.4Semi standard non polar33892256
3-Mercaptopropanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCS[Si](C)(C)C(C)(C)C1784.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Mercaptopropanoic acid EI-B (Non-derivatized)splash10-0bvi-9200000000-f1549c9afaebf551db482017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Mercaptopropanoic acid EI-B (Non-derivatized)splash10-0bvi-9200000000-f1549c9afaebf551db482018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Mercaptopropanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0c00-9100000000-ebbe3d6e9a3cd5dacb052017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Mercaptopropanoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-022i-9300000000-b4c5434a05a98da57b442017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Mercaptopropanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-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 - 3-Mercaptopropanoic acid 10V, Positive-QTOFsplash10-0a4r-9600000000-b224679480650ede86bf2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptopropanoic acid 20V, Positive-QTOFsplash10-0c09-9200000000-50e01f5872a90253cbe32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptopropanoic acid 40V, Positive-QTOFsplash10-08i0-9000000000-53d62f29be351ebdff1d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptopropanoic acid 10V, Negative-QTOFsplash10-0ab9-9700000000-c55f06c1c84faab1c5692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptopropanoic acid 20V, Negative-QTOFsplash10-0a4i-9500000000-3c6f4ec5b0a6bc81b3fd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptopropanoic acid 40V, Negative-QTOFsplash10-001i-9000000000-0d7fd3526d8ad4ed3ade2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptopropanoic acid 10V, Positive-QTOFsplash10-000i-9100000000-3962af5fc221a65bdb472021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptopropanoic acid 20V, Positive-QTOFsplash10-03di-9000000000-2b094d0504d49a36fb102021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptopropanoic acid 40V, Positive-QTOFsplash10-0002-9000000000-730713f50ba822d0bf9c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptopropanoic acid 10V, Negative-QTOFsplash10-001i-9000000000-5b4a9b8fa37acba04a912021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptopropanoic acid 20V, Negative-QTOFsplash10-001i-9000000000-942ac689538269d6ca7b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptopropanoic acid 40V, Negative-QTOFsplash10-001i-9000000000-942ac689538269d6ca7b2021-09-24Wishart 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 IDFDB021759
KNApSAcK IDNot Available
Chemspider ID6267
KEGG Compound IDNot Available
BioCyc IDCPD-7673
BiGG IDNot Available
Wikipedia Link3-Mercaptopropionic acid
METLIN IDNot Available
PubChem Compound6514
PDB IDMPT
ChEBI ID44111
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1191161
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.. .