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Showing metabocard for Bis(methylthio)methane (HMDB0031317)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:42:17 UTC
Update Date2023-02-21 17:20:21 UTC
HMDB IDHMDB0031317
Secondary Accession Numbers
  • HMDB31317
Metabolite Identification
Common NameBis(methylthio)methane
DescriptionBis(methylthio)methane is found in animal foods. Bis(methylthio)methane is a odorous constituent of white truffle (Tuber magnatum); volatile component of some cheeses and boiled beef aroma. Also found in milk, fish oils, shitake mushroom, truffles, prawns and lobster. Bis(methylthio)methane is an important off-flavour component of foods. Bis(methylthio)methane is used in seasonings. It is used as a primary aromatic ingredient in truffle oil when combined in an olive oil base
Structure
Data?1677000021
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031317 (Bis(methylthio)methane)


  Mrv1652305271900042D          

  5  4  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -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 S   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
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
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3D MOL for HMDB0031317 (Bis(methylthio)methane)

HMDB0031317
     RDKit          3D
Bis(methylthio)methane
 13 12  0  0  0  0  0  0  0  0999 V2000
   -2.9097    0.2699    0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    0.4528    1.1302 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099   -0.4168    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    0.8294   -0.3182 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008    0.1851   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168   -0.8174    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294    0.8429   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6560    0.6283    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440   -1.1963    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267   -0.9639   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360    0.7150   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747   -0.9044   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512    0.3753    0.6590 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
  1  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  0
M  END
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3D SDF for HMDB0031317 (Bis(methylthio)methane)


  Mrv1652305271900042D          

  5  4  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -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 S   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
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031317

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCSC

> <INCHI_IDENTIFIER>
InChI=1S/C3H8S2/c1-4-3-5-2/h3H2,1-2H3

> <INCHI_KEY>
LOCDPORVFVOGCR-UHFFFAOYSA-N

> <FORMULA>
C3H8S2

> <MOLECULAR_WEIGHT>
108.226

> <EXACT_MASS>
108.006741636

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
12.352663747251862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(methylsulfanyl)methane

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.817213219

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
31.0075

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dithiapentane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031317 (Bis(methylthio)methane)

HMDB0031317
     RDKit          3D
Bis(methylthio)methane
 13 12  0  0  0  0  0  0  0  0999 V2000
   -2.9097    0.2699    0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    0.4528    1.1302 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099   -0.4168    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    0.8294   -0.3182 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008    0.1851   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168   -0.8174    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294    0.8429   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6560    0.6283    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440   -1.1963    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267   -0.9639   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360    0.7150   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747   -0.9044   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512    0.3753    0.6590 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
  1  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  0
M  END
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PDB for HMDB0031317 (Bis(methylthio)methane)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       2.310   1.334   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    4    5                                                       
CONECT    4    1    3                                                       
CONECT    5    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0031317 (Bis(methylthio)methane)

COMPND    HMDB0031317
HETATM    1  C1  UNL     1      -2.910   0.270   0.323  1.00  0.00           C  
HETATM    2  S1  UNL     1      -1.287   0.453   1.130  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.010  -0.417   0.200  1.00  0.00           C  
HETATM    4  S2  UNL     1       1.209   0.829  -0.318  1.00  0.00           S  
HETATM    5  C3  UNL     1       2.901   0.185  -0.331  1.00  0.00           C  
HETATM    6  H1  UNL     1      -3.017  -0.817   0.111  1.00  0.00           H  
HETATM    7  H2  UNL     1      -2.929   0.843  -0.613  1.00  0.00           H  
HETATM    8  H3  UNL     1      -3.656   0.628   1.065  1.00  0.00           H  
HETATM    9  H4  UNL     1       0.444  -1.196   0.851  1.00  0.00           H  
HETATM   10  H5  UNL     1      -0.427  -0.964  -0.670  1.00  0.00           H  
HETATM   11  H6  UNL     1       3.436   0.715  -1.160  1.00  0.00           H  
HETATM   12  H7  UNL     1       2.875  -0.904  -0.512  1.00  0.00           H  
HETATM   13  H8  UNL     1       3.351   0.375   0.659  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3
CONECT    3    4    9   10
CONECT    4    5
CONECT    5   11   12   13
END
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SMILES for HMDB0031317 (Bis(methylthio)methane)

CSCSC
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INCHI for HMDB0031317 (Bis(methylthio)methane)

InChI=1S/C3H8S2/c1-4-3-5-2/h3H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2, 4-DithiapentaneHMDB
2,4-DithiapentaneHMDB
2,4-DithiopentaneHMDB
Bis(methylmercapto)methaneHMDB
Bis(methylsulfanyl)methaneHMDB
Bis(methylthio)-methaneHMDB
Bis(methylthio)methanHMDB
BismethylmercaptomethaneHMDB
Bis[methylmercapto]methaneHMDB
CH3Sch2Sch3HMDB
DimethylthiomethaneHMDB
Formaldehyde dimethyl mercaptalHMDB
Formaldehyde dimethylmercaptalHMDB
Methylenebis(methyl sulfide)HMDB
Methylenebis[methyl sulfide]HMDB
Thioformaldehyde dimethylacetalHMDB
Thioformaldehyde dimethylthioacetalHMDB
Bis(methylsulphanyl)methaneGenerator
Bis(methylthio)methaneMeSH
Chemical FormulaC3H8S2
Average Molecular Weight108.226
Monoisotopic Molecular Weight108.006741636
IUPAC Namebis(methylsulfanyl)methane
Traditional Name2,4-dithiapentane
CAS Registry Number1618-26-4
SMILES
CSCSC
InChI Identifier
InChI=1S/C3H8S2/c1-4-3-5-2/h3H2,1-2H3
InChI KeyLOCDPORVFVOGCR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dithioacetals. Dithioacetals are compounds containing a dithioacetal functional group with the general structure R2C(SR')2.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioacetals
Sub ClassDithioacetals
Direct ParentDithioacetals
Alternative Parents
Substituents
  • Thioacetal
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point147.00 to 148.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP1.245 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.72 g/LALOGPS
logP1.21ALOGPS
logP1.82ChemAxon
logS-1.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31.01 m³·mol⁻¹ChemAxon
Polarizability12.35 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]+120.01131661259
DarkChem[M-H]-114.41331661259
DeepCCS[M+H]+124.96630932474
DeepCCS[M-H]-123.08130932474
DeepCCS[M-2H]-158.46830932474
DeepCCS[M+Na]+132.45330932474
AllCCS[M+H]+122.532859911
AllCCS[M+H-H2O]+118.532859911
AllCCS[M+NH4]+126.232859911
AllCCS[M+Na]+127.332859911
AllCCS[M-H]-144.532859911
AllCCS[M+Na-2H]-150.132859911
AllCCS[M+HCOO]-156.332859911

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, 2022.3.02 minutes32390414
Predicted by Siyang on May 30, 202212.0939 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.58 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid111.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1470.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid564.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid206.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid402.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid290.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid547.8 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 Acid635.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)384.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1096.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid374.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1287.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid431.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid423.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate573.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA432.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water136.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Bis(methylthio)methaneCSCSC1224.7Standard polar33892256
Bis(methylthio)methaneCSCSC828.3Standard non polar33892256
Bis(methylthio)methaneCSCSC890.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Bis(methylthio)methane GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fs-9200000000-7c75cafa0c32de95f9ba2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bis(methylthio)methane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bis(methylthio)methane 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 - Bis(methylthio)methane 10V, Positive-QTOFsplash10-0a4i-0900000000-c2a561a16dae256f07272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(methylthio)methane 20V, Positive-QTOFsplash10-0a4i-6900000000-9f7ee5de77bd84846ef42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(methylthio)methane 40V, Positive-QTOFsplash10-0005-9100000000-7130a435522e481607372016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(methylthio)methane 10V, Negative-QTOFsplash10-0bt9-9700000000-2ef2159161a621d07dcd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(methylthio)methane 20V, Negative-QTOFsplash10-0a4l-7900000000-c498cad93f54c34878032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(methylthio)methane 40V, Negative-QTOFsplash10-052f-9300000000-15c0cea41425a67983f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(methylthio)methane 10V, Positive-QTOFsplash10-0a4i-3900000000-60f48964fc797e9375b72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(methylthio)methane 20V, Positive-QTOFsplash10-03dj-9000000000-1b9d1acf156faebdaeeb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(methylthio)methane 40V, Positive-QTOFsplash10-0002-9000000000-e8302e7ce3d65e4d9ffc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(methylthio)methane 10V, Negative-QTOFsplash10-0a4i-0900000000-b6cb82ca66d1c0b0f1112021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(methylthio)methane 20V, Negative-QTOFsplash10-052b-9800000000-aba0e01bf603968edfcd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(methylthio)methane 40V, Negative-QTOFsplash10-0007-9000000000-2f8b357b6dff857b03622021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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+Na]+)2023-02-03FELIX 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
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn's disease 		details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Crohn's disease
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003375
KNApSAcK IDC00054008
Chemspider ID14639
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2,4-Dithiapentane
METLIN IDNot Available
PubChem Compound15380
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1057521
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Trost BM, Nubling C: An asymmetric approach to 2-deoxynucleosides via organosulfur building blocks as chemical chameleons. Carbohydr Res. 1990 Jul 15;202:1-12. [PubMed:2224884 ]
  2. Gereben O, Pusztai L: Molecular conformations and the liquid structure in bis(methylthio)methane and diethyl sulfide: diffraction experiments vs molecular dynamics simulations. J Phys Chem B. 2012 Aug 2;116(30):9114-21. doi: 10.1021/jp3040117. Epub 2012 Jul 13. [PubMed:22746696 ]
  3. Awaleh MO, Baril-Robert F, Reber C, Badia A, Brosse F: Gold(I)-dithioether supramolecular polymers: synthesis, characterization, and luminescence. Inorg Chem. 2008 Apr 21;47(8):2964-74. doi: 10.1021/ic701275k. [PubMed:18366159 ]
  4. Awaleh MO, Badia A, Brisse F: One-dimensional coordination polymers incorporating silver(I) perfluorocarboxylate cuboctahedral clusters and the bis(methylthio)methane ligand. Inorg Chem. 2007 Apr 16;46(8):3185-91. Epub 2007 Mar 16. [PubMed:17361998 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .