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Showing metabocard for Diethyl sulfide (HMDB0031666)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:44 UTC
Update Date2023-02-21 17:21:09 UTC
HMDB IDHMDB0031666
Secondary Accession Numbers
  • HMDB31666
Metabolite Identification
Common NameDiethyl sulfide
DescriptionDiethyl sulfide is found in alcoholic beverages. Diethyl sulfide is a food additive listed in the EAFUS food Additive Database (Jan 2001). Diethyl sulfide is found in various foods and brandies. Diethyl sulfide is a food flavour ingredient. Diethyl sulfide is a clear, flammable chemical compound with a pungent garlic-like odor. It has the chemical formula C4H10S. It is prepared by treating ethanol with concentrated sulfuric acid, partially neutralizing the new solution with sodium carbonate, then distilling the resulting sodium ethyl sulfate in a solution containing potassium sulfide
Structure
Data?1677000069
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031666 (Diethyl sulfide)


  Mrv1652305271900092D          

  5  4  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
    1.2375    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
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031666 (Diethyl sulfide)

HMDB0031666
     RDKit          3D
Diethyl sulfide
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.2370   -0.0517   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673    0.6094    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813    1.0266    0.2786 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.4906   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666   -0.0376   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479    0.6569   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190   -0.3940    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -0.9752   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -0.0190    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803    1.5652    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411   -1.2257    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7783   -0.9878   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349   -0.0400    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950    1.0163   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829   -0.6528   -1.0446 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
  2  9  1  0
  2 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  5 15  1  0
M  END
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3D SDF for HMDB0031666 (Diethyl sulfide)


  Mrv1652305271900092D          

  5  4  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
    1.2375    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
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031666

> <DATABASE_NAME>
hmdb

> <SMILES>
CCSCC

> <INCHI_IDENTIFIER>
InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3

> <INCHI_KEY>
LJSQFQKUNVCTIA-UHFFFAOYSA-N

> <FORMULA>
C4H10S

> <MOLECULAR_WEIGHT>
90.187

> <EXACT_MASS>
90.05032101

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.269903241346634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(ethylsulfanyl)ethane

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
1.7296394823333334

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
28.487299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl sulfide

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031666 (Diethyl sulfide)

HMDB0031666
     RDKit          3D
Diethyl sulfide
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.2370   -0.0517   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673    0.6094    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813    1.0266    0.2786 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.4906   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666   -0.0376   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479    0.6569   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190   -0.3940    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -0.9752   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -0.0190    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803    1.5652    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411   -1.2257    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7783   -0.9878   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349   -0.0400    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950    1.0163   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829   -0.6528   -1.0446 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
  2  9  1  0
  2 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  5 15  1  0
M  END
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PDB for HMDB0031666 (Diethyl sulfide)

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      -2.310  -1.334   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      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    5                                                       
CONECT    5    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0031666 (Diethyl sulfide)

COMPND    HMDB0031666
HETATM    1  C1  UNL     1      -2.237  -0.052  -0.243  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.467   0.609   0.881  1.00  0.00           C  
HETATM    3  S1  UNL     1       0.181   1.027   0.279  1.00  0.00           S  
HETATM    4  C3  UNL     1       1.127  -0.491  -0.080  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.567  -0.038  -0.292  1.00  0.00           C  
HETATM    6  H1  UNL     1      -2.348   0.657  -1.078  1.00  0.00           H  
HETATM    7  H2  UNL     1      -3.219  -0.394   0.170  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.703  -0.975  -0.569  1.00  0.00           H  
HETATM    9  H4  UNL     1      -1.453  -0.019   1.786  1.00  0.00           H  
HETATM   10  H5  UNL     1      -1.980   1.565   1.102  1.00  0.00           H  
HETATM   11  H6  UNL     1       1.041  -1.226   0.735  1.00  0.00           H  
HETATM   12  H7  UNL     1       0.778  -0.988  -1.010  1.00  0.00           H  
HETATM   13  H8  UNL     1       3.035  -0.040   0.703  1.00  0.00           H  
HETATM   14  H9  UNL     1       2.595   1.016  -0.664  1.00  0.00           H  
HETATM   15  H10 UNL     1       3.083  -0.653  -1.045  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4
CONECT    4    5   11   12
CONECT    5   13   14   15
END
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SMILES for HMDB0031666 (Diethyl sulfide)

CCSCC
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INCHI for HMDB0031666 (Diethyl sulfide)

InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(C2H5)2SChEBI
1,1'-ThiobisethaneChEBI
1-(Ethylsulfanyl)ethaneChEBI
3-ThiapentaneChEBI
Diethyl sulphideChEBI
Diethyl thioetherChEBI
DiethylthioetherChEBI
Ethyl monosulfideChEBI
Ethyl sulfideChEBI
Ethyl thioetherChEBI
EthylthioethaneChEBI
Thioethyl etherChEBI
1-(Ethylsulphanyl)ethaneGenerator
Ethyl monosulphideGenerator
Ethyl sulphideGenerator
EthylsulphanylethaneGenerator, HMDB
Diethyl sulfideGenerator
(C2-C7) AlkyldisulfidesHMDB
1,1'-Thiobis-ethaneHMDB
1,1'-Thiobisethane, 9ciHMDB
1,1'-ThiodiethaneHMDB
1,1-ThiobisethaneHMDB
DiethylsulfidHMDB
Disulfides, C2-7-alkylHMDB
Ethyl sulfide, 8ciHMDB
Ethylsulfanyl-ethaneHMDB
FEMA 3825HMDB
SulfodorHMDB
Chemical FormulaC4H10S
Average Molecular Weight90.187
Monoisotopic Molecular Weight90.05032101
IUPAC Name(ethylsulfanyl)ethane
Traditional Nameethyl sulfide
CAS Registry Number352-93-2
SMILES
CCSCC
InChI Identifier
InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3
InChI KeyLJSQFQKUNVCTIA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassDialkylthioethers
Direct ParentDialkylthioethers
Alternative Parents
Substituents
  • Dialkylthioether
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-102.05 °CNot Available
Boiling Point90.00 to 93.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility3.13 mg/mL at 20 °CNot Available
LogP1.95Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.87 g/LALOGPS
logP2.46ALOGPS
logP1.73ChemAxon
logS-1.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.49 m³·mol⁻¹ChemAxon
Polarizability11.27 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]+117.09731661259
DarkChem[M-H]-111.91931661259
DeepCCS[M+H]+124.61930932474
DeepCCS[M-H]-122.72430932474
DeepCCS[M-2H]-158.09430932474
DeepCCS[M+Na]+132.15630932474
AllCCS[M+H]+119.432859911
AllCCS[M+H-H2O]+115.132859911
AllCCS[M+NH4]+123.432859911
AllCCS[M+Na]+124.532859911
AllCCS[M-H]-140.932859911
AllCCS[M+Na-2H]-146.632859911
AllCCS[M+HCOO]-152.832859911

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, 2022.3.6 minutes32390414
Predicted by Siyang on May 30, 202214.5092 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.58 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid138.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1936.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid579.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid196.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid401.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid132.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid471.2 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 Acid642.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)275.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1106.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid468.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1193.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid388.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid301.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate534.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA395.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water94.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Diethyl sulfideCCSCC869.0Standard polar33892256
Diethyl sulfideCCSCC666.1Standard non polar33892256
Diethyl sulfideCCSCC698.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Diethyl sulfide EI-B (Non-derivatized)splash10-01td-9000000000-fb34a415a646adff10232017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diethyl sulfide EI-B (Non-derivatized)splash10-004j-9000000000-87e7e650df07337181fe2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diethyl sulfide EI-B (Non-derivatized)splash10-01td-9000000000-fb34a415a646adff10232018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diethyl sulfide EI-B (Non-derivatized)splash10-004j-9000000000-87e7e650df07337181fe2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diethyl sulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-01t9-9000000000-c1cf7f94f3f47a4afea02016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diethyl sulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diethyl sulfide 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 - Diethyl sulfide 10V, Positive-QTOFsplash10-0006-9000000000-556b177bf33cf0258b7a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl sulfide 20V, Positive-QTOFsplash10-01ox-9000000000-482af8d98c0e4171d25b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl sulfide 40V, Positive-QTOFsplash10-01t9-9000000000-9c73d4627a0095a0aa5d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl sulfide 10V, Negative-QTOFsplash10-01p9-9000000000-ac79f1f14670db0d41c32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl sulfide 20V, Negative-QTOFsplash10-03dr-9000000000-9184a2afd025c40f30962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl sulfide 40V, Negative-QTOFsplash10-03di-9000000000-41d52b032f01c7d5d4132016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl sulfide 10V, Positive-QTOFsplash10-0006-9000000000-b0b3f97e11a1f118daca2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl sulfide 20V, Positive-QTOFsplash10-01t9-9000000000-80442dcbfd41e318ad0b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl sulfide 40V, Positive-QTOFsplash10-03di-9000000000-ba3bb159b48f12755a052021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl sulfide 10V, Negative-QTOFsplash10-01p9-9000000000-eebe8690161a3c8dcfef2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl sulfide 20V, Negative-QTOFsplash10-08fr-9000000000-a8faa6dc0c4dfc8997182021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl sulfide 40V, Negative-QTOFsplash10-03di-9000000000-e75d23d91396774992e02021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C 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]+)2023-02-04FELIX 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 IDFDB008326
KNApSAcK IDC00050410
Chemspider ID9233
KEGG Compound IDC02272
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDiethyl_sulfide
METLIN IDNot Available
PubChem Compound9609
PDB IDNot Available
ChEBI ID27710
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1042391
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.. .