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Showing metabocard for 3-Methylthiopropionic acid (HMDB0001527)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:45 UTC
HMDB IDHMDB0001527
Secondary Accession Numbers
  • HMDB01527
Metabolite Identification
Common Name3-Methylthiopropionic acid
Description3-Methylthiopropionic acid, also known as 3-(methylsulfanyl)propanoate or 3-methylthiopropanoate, belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. Based on a literature review a significant number of articles have been published on 3-Methylthiopropionic acid.
Structure
Data?1676999745
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001527 (3-Methylthiopropionic acid)


  Mrv0541 02231219122D          

  7  6  0  0  0  0            999 V2000
   -0.2034   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -0.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    0.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -0.3552    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377    0.0586    0.0000 C   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  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0001527 (3-Methylthiopropionic acid)

HMDB0001527
     RDKit          3D
3-Methylthiopropionic acid
 15 14  0  0  0  0  0  0  0  0999 V2000
    2.6838    0.4315   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116    0.6288   -0.2892 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -0.9316   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845   -0.5604   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139    0.2695    0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934   -0.1293    2.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742    1.4810    0.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -0.6148   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203    1.0667    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387    0.7975   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682   -1.5617   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203   -1.4851    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1063   -1.4824   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941   -0.0604   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903    2.1507    0.0788 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  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  7 15  1  0
M  END
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3D SDF for HMDB0001527 (3-Methylthiopropionic acid)


  Mrv0541 02231219122D          

  7  6  0  0  0  0            999 V2000
   -0.2034   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -0.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    0.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -0.3552    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377    0.0586    0.0000 C   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  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001527

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)

> <INCHI_KEY>
CAOMCZAIALVUPA-UHFFFAOYSA-N

> <FORMULA>
C4H8O2S

> <MOLECULAR_WEIGHT>
120.17

> <EXACT_MASS>
120.02450019

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.221708609515161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(methylsulfanyl)propanoic acid

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
0.8347975820000002

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.676434451839513

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
29.7249

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylthiopropionic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0001527 (3-Methylthiopropionic acid)

HMDB0001527
     RDKit          3D
3-Methylthiopropionic acid
 15 14  0  0  0  0  0  0  0  0999 V2000
    2.6838    0.4315   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116    0.6288   -0.2892 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -0.9316   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845   -0.5604   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139    0.2695    0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934   -0.1293    2.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742    1.4810    0.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -0.6148   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203    1.0667    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387    0.7975   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682   -1.5617   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203   -1.4851    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1063   -1.4824   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941   -0.0604   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903    2.1507    0.0788 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  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  7 15  1  0
M  END
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PDB for HMDB0001527 (3-Methylthiopropionic acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.380  -0.663   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.712   0.109   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.953   0.109   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.051  -0.663   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -1.712   1.648   0.000  0.00  0.00           O+0
HETATM    6  S   UNK     0       2.285  -0.663   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0       3.617   0.109   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1    6                                                       
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    3    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0001527 (3-Methylthiopropionic acid)

COMPND    HMDB0001527
HETATM    1  C1  UNL     1       2.684   0.432  -0.356  1.00  0.00           C  
HETATM    2  S1  UNL     1       0.912   0.629  -0.289  1.00  0.00           S  
HETATM    3  C2  UNL     1      -0.003  -0.932  -0.240  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.484  -0.560  -0.230  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.814   0.269   0.953  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.493  -0.129   2.080  1.00  0.00           O  
HETATM    7  O2  UNL     1      -2.474   1.481   0.738  1.00  0.00           O  
HETATM    8  H1  UNL     1       3.017  -0.615  -0.184  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.120   1.067   0.457  1.00  0.00           H  
HETATM   10  H3  UNL     1       3.139   0.797  -1.313  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.168  -1.562  -1.115  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.220  -1.485   0.696  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.106  -1.482  -0.139  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.794  -0.060  -1.138  1.00  0.00           H  
HETATM   15  H8  UNL     1      -2.090   2.151   0.079  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3
CONECT    3    4   11   12
CONECT    4    5   13   14
CONECT    5    6    6    7
CONECT    7   15
END
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SMILES for HMDB0001527 (3-Methylthiopropionic acid)

CSCCC(O)=O
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INCHI for HMDB0001527 (3-Methylthiopropionic acid)

InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Methylthiopropanoic acidChEBI
3-(Methylthio)propionic acidKegg
3-MethylthiopropionateKegg
3-(Methylsulfanyl)propanoateKegg
3-MethylthiopropanoateGenerator
3-(Methylthio)propionateGenerator
3-(Methylsulfanyl)propanoic acidGenerator
3-(Methylsulphanyl)propanoateGenerator
3-(Methylsulphanyl)propanoic acidGenerator
3-MethylmercaptopropionateMeSH
3-Methylthiopropionate sodium saltMeSH
4-ThiapentanoateHMDB
4-Thiapentanoic acidHMDB
3-Methylthiopropionic acidGenerator
3-Methyl-thiopropionateGenerator, HMDB
Chemical FormulaC4H8O2S
Average Molecular Weight120.17
Monoisotopic Molecular Weight120.02450019
IUPAC Name3-(methylsulfanyl)propanoic acid
Traditional Name3-methylthiopropionic acid
CAS Registry Number646-01-5
SMILES
CSCCC(O)=O
InChI Identifier
InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
InChI KeyCAOMCZAIALVUPA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentStraight chain fatty acids
Alternative Parents
Substituents
  • Straight chain fatty acid
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • 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
Health effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point244.00 to 247.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility67370 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.458 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility28.1 g/LALOGPS
logP0.19ALOGPS
logP0.83ChemAxon
logS-0.63ALOGPS
pKa (Strongest Acidic)4.68ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity29.72 m³·mol⁻¹ChemAxon
Polarizability12.22 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]+123.28731661259
DarkChem[M-H]-118.54831661259
AllCCS[M+H]+126.73132859911
AllCCS[M-H]-133.00732859911
DeepCCS[M+H]+135.78930932474
DeepCCS[M-H]-133.02930932474
DeepCCS[M-2H]-169.42730932474
DeepCCS[M+Na]+143.97430932474
AllCCS[M+H]+126.732859911
AllCCS[M+H-H2O]+122.632859911
AllCCS[M+NH4]+130.632859911
AllCCS[M+Na]+131.732859911
AllCCS[M-H]-133.032859911
AllCCS[M+Na-2H]-136.932859911
AllCCS[M+HCOO]-141.232859911

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, 2022.2.87 minutes32390414
Predicted by Siyang on May 30, 202210.1584 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.35 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid93.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1310.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid365.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid101.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid247.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid110.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid319.2 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 Acid446.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)139.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid787.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid286.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid908.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid267.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid302.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate452.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA278.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water155.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methylthiopropionic acidCSCCC(O)=O2109.1Standard polar33892256
3-Methylthiopropionic acidCSCCC(O)=O1082.0Standard non polar33892256
3-Methylthiopropionic acidCSCCC(O)=O1136.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Methylthiopropionic acid,1TMS,isomer #1CSCCC(=O)O[Si](C)(C)C1160.9Semi standard non polar33892256
3-Methylthiopropionic acid,1TBDMS,isomer #1CSCCC(=O)O[Si](C)(C)C(C)(C)C1387.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylthiopropionic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-006w-9100000000-3cfcc386869df1bf9ead2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylthiopropionic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00g0-9300000000-325fad52ddab47e35b3e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylthiopropionic 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-Methylthiopropionic acid 10V, Positive-QTOFsplash10-0fk9-3900000000-4e55d1b8f9820c0c8aa62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylthiopropionic acid 20V, Positive-QTOFsplash10-0kmi-9400000000-009a67c09a7b0ea1e6e92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylthiopropionic acid 40V, Positive-QTOFsplash10-056r-9000000000-e5e33a00d9d70ebd558a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylthiopropionic acid 10V, Negative-QTOFsplash10-0002-9100000000-6b3eaab7ae6d34eeb6a82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylthiopropionic acid 20V, Negative-QTOFsplash10-0002-9000000000-81e7994d19757c067fbf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylthiopropionic acid 40V, Negative-QTOFsplash10-0002-9000000000-2100e1cf3bf5bf7a5a2d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylthiopropionic acid 10V, Positive-QTOFsplash10-03di-9100000000-e29966073bedd2624c6c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylthiopropionic acid 20V, Positive-QTOFsplash10-03di-9000000000-00973e5a2d9f317e8f592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylthiopropionic acid 40V, Positive-QTOFsplash10-03dj-9000000000-542b1687a0dd4db2b7ec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylthiopropionic acid 10V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylthiopropionic acid 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylthiopropionic acid 40V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-23Wishart 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]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.036 +/- 0.009 umol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
UrineDetected and Quantified0.097 +/- 0.022 umol/mmol creatinineAdult (>18 years old)BothLiver Cirrhosis details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  2. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Cirrhosis
  1. Yoshida Y: [Analysis of methionine metabolism studied by the gas chromatographic determination of 3-methylthiopropionate in urine and its clinical application]. Hokkaido Igaku Zasshi. 1985 Mar;60(2):183-94. [PubMed:3997054 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022672
KNApSAcK IDC00001194
Chemspider ID547
KEGG Compound IDC08276
BioCyc IDCPD-7672
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6300
PubChem Compound563
PDB IDNot Available
ChEBI ID1438
Food Biomarker OntologyNot Available
VMH IDC08276
MarkerDB IDMDB00013440
Good Scents IDrw1047451
References
Synthesis ReferenceWhitehead, Ian M.; Ohleyer, Eric. Process for the production of carboxylic acids from alcohols using Saccharomyces. U.S. (1997), 6 pp.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Yoshida Y: [Analysis of methionine metabolism studied by the gas chromatographic determination of 3-methylthiopropionate in urine and its clinical application]. Hokkaido Igaku Zasshi. 1985 Mar;60(2):183-94. [PubMed:3997054 ]
  2. Kaji H, Niioka T, Kojima Y, Yoshida Y, Kawakami Y: Urinary 3-methylthiopropionate excretion and the effect of D- or L-methionine ingestion studied in healthy subjects. Res Commun Chem Pathol Pharmacol. 1987 Apr;56(1):101-9. [PubMed:3589145 ]

Enzymes

Enzyme Details
1. 1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase
General function:
Involved in metal ion binding
Specific function:
Catalyzes the formation of formate and 2-keto-4-methylthiobutyrate (KMTB) from 1,2-dihydroxy-3-keto-5-methylthiopentene (DHK-MTPene). Also down-regulates cell migration mediated by MMP14. Necessary for hepatitis C virus replication in an otherwise non-permissive cell line.
Gene Name:
ADI1
Uniprot ID:
Q9BV57
Molecular weight:
21498.23
Reactions
1,2-Dihydroxy-3-keto-5-methylthiopentene + Oxygen → 3-Methylthiopropionic acid + Formic acid + Carbon monoxidedetails