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Showing metabocard for 3-(Methylthio)propanal (HMDB0031857)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:45:59 UTC
Update Date2023-02-21 17:21:24 UTC
HMDB IDHMDB0031857
Secondary Accession Numbers
  • HMDB31857
Metabolite Identification
Common Name3-(Methylthio)propanal
Description3-(Methylthio)propanal, also known as 3-methylsulfanylpropanal or 4-thiapentanal, belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. 3-(Methylthio)propanal is a beef, cooked potato, and creamy tasting compound. 3-(Methylthio)propanal has been detected, but not quantified, in several different foods, such as anises, sparkleberries, oats, passion fruits, and hard wheats.
Structure
Data?1677000084
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031857 (3-(Methylthio)propanal)


  Mrv1652305261923562D          

  6  5  0  0  0  0            999 V2000
    3.3809    1.1270    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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031857 (3-(Methylthio)propanal)

HMDB0031857
     RDKit          3D
3-(Methylthio)propanal
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.2596   -0.3138    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    0.0955    1.2687 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    1.0259    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212    0.2040   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -0.9947    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641   -1.0067    0.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818    0.2085    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963    0.0476   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167   -1.4171    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673    1.2743    1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817    1.9535   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    0.8933   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731   -0.0383   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -1.9320   -0.0961 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
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
M  END
Download

3D SDF for HMDB0031857 (3-(Methylthio)propanal)


  Mrv1652305261923562D          

  6  5  0  0  0  0            999 V2000
    3.3809    1.1270    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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031857

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3

> <INCHI_KEY>
CLUWOWRTHNNBBU-UHFFFAOYSA-N

> <FORMULA>
C4H8OS

> <MOLECULAR_WEIGHT>
104.171

> <EXACT_MASS>
104.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.311066632000678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(methylsulfanyl)propanal

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
0.6761813296666669

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.452175384550326

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9627967263333685

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
28.799500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methional

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031857 (3-(Methylthio)propanal)

HMDB0031857
     RDKit          3D
3-(Methylthio)propanal
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.2596   -0.3138    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    0.0955    1.2687 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    1.0259    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212    0.2040   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -0.9947    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641   -1.0067    0.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818    0.2085    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963    0.0476   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167   -1.4171    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673    1.2743    1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817    1.9535   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    0.8933   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731   -0.0383   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -1.9320   -0.0961 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
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
M  END
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PDB for HMDB0031857 (3-(Methylthio)propanal)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM    6  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3                                                            
CONECT    6    1    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0031857 (3-(Methylthio)propanal)

COMPND    HMDB0031857
HETATM    1  C1  UNL     1      -2.260  -0.314   0.175  1.00  0.00           C  
HETATM    2  S1  UNL     1      -0.903   0.096   1.269  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.407   1.026   0.460  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.121   0.204  -0.604  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.727  -0.995   0.021  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.764  -1.007   0.652  1.00  0.00           O  
HETATM    7  H1  UNL     1      -3.182   0.209   0.533  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.096   0.048  -0.868  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.417  -1.417   0.201  1.00  0.00           H  
HETATM   10  H4  UNL     1       1.167   1.274   1.225  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.082   1.953  -0.005  1.00  0.00           H  
HETATM   12  H6  UNL     1       1.914   0.893  -1.015  1.00  0.00           H  
HETATM   13  H7  UNL     1       0.473  -0.038  -1.450  1.00  0.00           H  
HETATM   14  H8  UNL     1       1.201  -1.932  -0.096  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3
CONECT    3    4   10   11
CONECT    4    5   12   13
CONECT    5    6    6   14
END
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SMILES for HMDB0031857 (3-(Methylthio)propanal)

CSCCC=O
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INCHI for HMDB0031857 (3-(Methylthio)propanal)

InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-(Methylmercapto)propionaldehydeChEBI
3-(Methylthio)propionaldehydeChEBI
3-MethylsulfanylpropanalChEBI
4-ThiapentanalChEBI
beta-(Methylmercapto)propionaldehydeChEBI
beta-(Methylthio)propionaldehydeChEBI
MethionalChEBI
3-MethylsulphanylpropanalGenerator
b-(Methylmercapto)propionaldehydeGenerator
Β-(methylmercapto)propionaldehydeGenerator
b-(Methylthio)propionaldehydeGenerator
Β-(methylthio)propionaldehydeGenerator
3-(Methylsulfanyl)propanalHMDB
3-(methylthio)-1-PropanalHMDB
3-(methylthio)-PropanalHMDB
3-(methylthio)-PropionaldehydeHMDB
3-(methylthio)Propanal (methional)HMDB
3-(methylthio)Propionaldehyde (methional)HMDB
3-(methylthio)Propionaldehyde, 8ciHMDB
3-(Methylthiol)propanalHMDB
3-(methythio)-PropanalHMDB
3-methylmercapto-PropionaldehydeHMDB
3-Methylmercaptopropyl aldehydeHMDB
3-Methylsulfanyl-propanalHMDB
3-Methylsulfanyl-propionaldehydeHMDB
3-methylthio-PropionaldehydeHMDB
3-MethylthiopropanalHMDB
3-MethylthiopropionalHMDB
3-[methylthio]PropionaldehydeHMDB
beta -(methylmercapto)PropionaldehydeHMDB
beta -(methylthio)PropionaldehydeHMDB
C4H8OSHMDB
FEMA 2747HMDB
MethylmercaptoaldehydeHMDB
MethylmercaptopropionaldehydeHMDB, MeSH
Methylmercaptopropionic aldehydeHMDB
MMPHMDB
3-(Methylthio)propanalChEBI
Chemical FormulaC4H8OS
Average Molecular Weight104.171
Monoisotopic Molecular Weight104.029585568
IUPAC Name3-(methylsulfanyl)propanal
Traditional Namemethional
CAS Registry Number3268-49-3
SMILES
CSCCC=O
InChI Identifier
InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3
InChI KeyCLUWOWRTHNNBBU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-hydrogen aldehydes
Alternative Parents
Substituents
  • Alpha-hydrogen aldehyde
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility13.1 g/LALOGPS
logP1.22ALOGPS
logP0.68ChemAxon
logS-0.9ALOGPS
pKa (Strongest Acidic)16.45ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity28.8 m³·mol⁻¹ChemAxon
Polarizability11.31 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]+119.9931661259
DarkChem[M-H]-113.80131661259
DeepCCS[M+H]+127.36430932474
DeepCCS[M-H]-125.46830932474
DeepCCS[M-2H]-160.83730932474
DeepCCS[M+Na]+135.11230932474
AllCCS[M+H]+123.832859911
AllCCS[M+H-H2O]+119.532859911
AllCCS[M+NH4]+127.732859911
AllCCS[M+Na]+128.932859911
AllCCS[M-H]-136.432859911
AllCCS[M+Na-2H]-141.032859911
AllCCS[M+HCOO]-146.132859911

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, 2022.2.93 minutes32390414
Predicted by Siyang on May 30, 202211.1213 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.41 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1408.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid409.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid142.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid282.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid160.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid360.1 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 Acid532.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)240.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid891.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid316.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid982.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid318.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid306.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate427.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA354.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water92.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(Methylthio)propanalCSCCC=O1440.6Standard polar33892256
3-(Methylthio)propanalCSCCC=O866.1Standard non polar33892256
3-(Methylthio)propanalCSCCC=O902.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-(Methylthio)propanal,1TMS,isomer #1CSCC=CO[Si](C)(C)C1110.2Semi standard non polar33892256
3-(Methylthio)propanal,1TMS,isomer #1CSCC=CO[Si](C)(C)C1019.9Standard non polar33892256
3-(Methylthio)propanal,1TBDMS,isomer #1CSCC=CO[Si](C)(C)C(C)(C)C1324.1Semi standard non polar33892256
3-(Methylthio)propanal,1TBDMS,isomer #1CSCC=CO[Si](C)(C)C(C)(C)C1254.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Methylthio)propanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-06te-9000000000-4807e06b8a63d984ac052016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Methylthio)propanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Methylthio)propanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-002b-9100000000-c6f971bdc3194b1472b92015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)propanal 10V, Positive-QTOFsplash10-0a4i-6900000000-2f4d7565698ebc2b2c412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)propanal 20V, Positive-QTOFsplash10-0a4i-9200000000-91279520473dca3298742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)propanal 40V, Positive-QTOFsplash10-0a4m-9000000000-e4d1ef70f46870bec7ec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)propanal 10V, Negative-QTOFsplash10-0udj-9700000000-9b9c9a5fc3d61f9940f72016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)propanal 20V, Negative-QTOFsplash10-0002-9100000000-2c5b5e03e434209896c22016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)propanal 40V, Negative-QTOFsplash10-0002-9000000000-a5fc7777138f7fb956d82016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)propanal 10V, Negative-QTOFsplash10-0002-9400000000-62da723270fdcb7922752021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)propanal 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)propanal 40V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)propanal 10V, Positive-QTOFsplash10-03di-9000000000-ff9c437be9955d96c16e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)propanal 20V, Positive-QTOFsplash10-03di-9000000000-ff9c437be9955d96c16e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Methylthio)propanal 40V, Positive-QTOFsplash10-03di-9000000000-16e45cec53ce9c84d8ae2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C 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+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
Associated Disorders and Diseases
Disease References
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008541
KNApSAcK IDNot Available
Chemspider ID17597
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18635
PDB IDNot Available
ChEBI ID49017
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .