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Showing metabocard for Dimethylpropiothetin (HMDB0251405)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:45:51 UTC
Update Date2021-09-26 23:03:24 UTC
HMDB IDHMDB0251405
Secondary Accession NumbersNone
Metabolite Identification
Common NameDimethylpropiothetin
Descriptiondimethylsulfoniopropionate, also known as dimethylpropiothetin or DMPT, belongs to the class of organic compounds known as carboxylic acid salts. These are ionic derivatives of carboxylic acid. dimethylsulfoniopropionate exists in all living organisms, ranging from bacteria to humans. dimethylsulfoniopropionate has been detected, but not quantified in, several different foods, such as sourdocks (Rumex articus), orange mints (Mentha aquatica), java plums (Syzygium cumini), kumquats (Fortunella), and black chokeberries (Photinia melanocarpa). This could make dimethylsulfoniopropionate a potential biomarker for the consumption of these foods. dimethylsulfoniopropionate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on dimethylsulfoniopropionate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dimethylpropiothetin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dimethylpropiothetin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251405 (Dimethylpropiothetin)


  Mrv1533004241514242D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  CHG  2   2   1   8  -1
M  END
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3D MOL for HMDB0251405 (Dimethylpropiothetin)

HMDB0251405
     RDKit          3D
Dimethylpropiothetin
 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.3118   -1.4765    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697    0.2366    0.5407 S   0  0  0  0  0  3  0  0  0  0  0  0
   -2.3046    1.2212   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596    0.6238   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224   -0.2097    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   -0.0360   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347    0.7596   -1.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206   -0.7488    0.2500 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.5119   -2.0505    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -1.7332   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3084   -1.7054    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898    0.8516   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793    2.2727   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144    1.2192    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    0.3301   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    1.6988   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -1.2817    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    0.0281    1.4151 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
M  CHG  2   2   1   8  -1
M  END
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3D SDF for HMDB0251405 (Dimethylpropiothetin)


  Mrv1533004241514242D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  CHG  2   2   1   8  -1
M  END
> <DATABASE_ID>
HMDB0251405

> <DATABASE_NAME>
hmdb

> <SMILES>
C[S+](C)CCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3

> <INCHI_KEY>
DFPOZTRSOAQFIK-UHFFFAOYSA-N

> <FORMULA>
C5H10O2S

> <MOLECULAR_WEIGHT>
134.19

> <EXACT_MASS>
134.040150736

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.906593575690408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(dimethylsulfaniumyl)propanoate

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
-0.4660126282092785

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.280108817359691

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
44.0734

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylsulfoniopropionate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0251405 (Dimethylpropiothetin)

HMDB0251405
     RDKit          3D
Dimethylpropiothetin
 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.3118   -1.4765    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697    0.2366    0.5407 S   0  0  0  0  0  3  0  0  0  0  0  0
   -2.3046    1.2212   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596    0.6238   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224   -0.2097    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   -0.0360   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347    0.7596   -1.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206   -0.7488    0.2500 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.5119   -2.0505    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -1.7332   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3084   -1.7054    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898    0.8516   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793    2.2727   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144    1.2192    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    0.3301   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    1.6988   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -1.2817    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    0.0281    1.4151 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
M  CHG  2   2   1   8  -1
M  END
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PDB for HMDB0251405 (Dimethylpropiothetin)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       0.976   2.104   0.000  0.00  0.00           S+1
HETATM    3  C   UNK     0       0.976   3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0251405 (Dimethylpropiothetin)

COMPND    HMDB0251405
HETATM    1  C1  UNL     1      -1.312  -1.476   0.360  1.00  0.00           C  
HETATM    2  S1  UNL     1      -0.970   0.237   0.541  1.00  0.00           S1+
HETATM    3  C2  UNL     1      -2.305   1.221  -0.069  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.560   0.624  -0.321  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.622  -0.210   0.316  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.955  -0.036  -0.251  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.135   0.760  -1.192  1.00  0.00           O  
HETATM    8  O2  UNL     1       4.021  -0.749   0.250  1.00  0.00           O1-
HETATM    9  H1  UNL     1      -0.512  -2.051   0.871  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.279  -1.733  -0.736  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.308  -1.705   0.803  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.690   0.852  -1.032  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.979   2.273  -0.204  1.00  0.00           H  
HETATM   14  H6  UNL     1      -3.114   1.219   0.670  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.467   0.330  -1.392  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.747   1.699  -0.303  1.00  0.00           H  
HETATM   17  H9  UNL     1       1.273  -1.282   0.251  1.00  0.00           H  
HETATM   18  H10 UNL     1       1.690   0.028   1.415  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    4
CONECT    3   12   13   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7    7    8
END
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SMILES for HMDB0251405 (Dimethylpropiothetin)

C[S+](C)CCC([O-])=O
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INCHI for HMDB0251405 (Dimethylpropiothetin)

InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-DimethylsulfoniopropionateChEBI
beta-DimethylsulfoniopropionateChEBI
Dimethyl-beta-propiothetinChEBI
DimethylpropiothetinChEBI
DMPTChEBI
DMSPChEBI
S-Dimethylsulfonium propionic acidChEBI
3-Dimethylsulfoniopropionic acidGenerator
3-DimethylsulphoniopropionateGenerator
3-Dimethylsulphoniopropionic acidGenerator
b-DimethylsulfoniopropionateGenerator
b-Dimethylsulfoniopropionic acidGenerator
b-DimethylsulphoniopropionateGenerator
b-Dimethylsulphoniopropionic acidGenerator
beta-Dimethylsulfoniopropionic acidGenerator
beta-DimethylsulphoniopropionateGenerator
beta-Dimethylsulphoniopropionic acidGenerator
Β-dimethylsulfoniopropionateGenerator
Β-dimethylsulfoniopropionic acidGenerator
Β-dimethylsulphoniopropionateGenerator
Β-dimethylsulphoniopropionic acidGenerator
Dimethyl-b-propiothetinGenerator
Dimethyl-β-propiothetinGenerator
S-Dimethylsulfonium propionateGenerator
S-Dimethylsulphonium propionateGenerator
S-Dimethylsulphonium propionic acidGenerator
Dimethylsulfoniopropionic acidGenerator
DimethylsulphoniopropionateGenerator
Dimethylsulphoniopropionic acidGenerator
(2-Carboxyethyl)dimethylsulfonium chlorideMeSH
S,S-Dimethyl-beta-propiothetinMeSH
beta-DMSPMeSH
Dimethyl-beta-propiothetin chlorideMeSH
Dimethyl-propiothetinMeSH
Dimethylpropiothetin chlorideMeSH
Dimethylpropiothetin hydrochlorideMeSH
Dimethylsulfoniopropionate chlorideMeSH
Sulfonium, (2-carboxyethyl)dimethyl-, chloride (1:1)MeSH
Chemical FormulaC5H10O2S
Average Molecular Weight134.19
Monoisotopic Molecular Weight134.040150736
IUPAC Name3-(dimethylsulfaniumyl)propanoate
Traditional Namedimethylsulfoniopropionate
CAS Registry NumberNot Available
SMILES
C[S+](C)CCC([O-])=O
InChI Identifier
InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3
InChI KeyDFPOZTRSOAQFIK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid salts. These are ionic derivatives of carboxylic acid.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid salts
Alternative Parents
Substituents
  • Carboxylic acid salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
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
logP1.69ALOGPS
logP-0.47ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)4.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity44.07 m³·mol⁻¹ChemAxon
Polarizability13.91 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+129.31230932474
DeepCCS[M-H]-126.55230932474
DeepCCS[M-2H]-163.24630932474
DeepCCS[M+Na]+137.86330932474
AllCCS[M+H]+125.932859911
AllCCS[M+H-H2O]+122.032859911
AllCCS[M+NH4]+129.632859911
AllCCS[M+Na]+130.632859911
AllCCS[M-H]-134.832859911
AllCCS[M+Na-2H]-138.032859911
AllCCS[M+HCOO]-141.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DimethylpropiothetinC[S+](C)CCC([O-])=O1488.5Standard polar33892256
DimethylpropiothetinC[S+](C)CCC([O-])=O920.8Standard non polar33892256
DimethylpropiothetinC[S+](C)CCC([O-])=O911.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dimethylpropiothetin GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9200000000-fa6d2a85c54be85392732021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dimethylpropiothetin 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 - Dimethylpropiothetin 10V, Negative-QTOFsplash10-0089-7900000000-f38023ae623b30cb45c82019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylpropiothetin 20V, Negative-QTOFsplash10-00di-9000000000-0af72d2a4c779cbea2462019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylpropiothetin 40V, Negative-QTOFsplash10-03di-9000000000-f9dbf078de27dccd979f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylpropiothetin 10V, Positive-QTOFsplash10-00kr-0900000000-eb0cebfce5f9288cd55e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylpropiothetin 20V, Positive-QTOFsplash10-05y0-9300000000-1184f084189d43decc282019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylpropiothetin 40V, Positive-QTOFsplash10-05xr-9200000000-7cf75dabdd232dfbf8802019-02-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030830
KNApSAcK IDC00001355
Chemspider ID22195
KEGG Compound IDC04022
BioCyc IDSS-DIMETHYL-BETA-PROPIOTHETIN
BiGG IDNot Available
Wikipedia LinkDimethylsulfoniopropionate
METLIN IDNot Available
PubChem Compound23736
PDB IDNot Available
ChEBI ID16457
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]