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Showing metabocard for Diethyl trisulfide (HMDB0039524)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:00:40 UTC
Update Date2023-02-21 17:26:59 UTC
HMDB IDHMDB0039524
Secondary Accession Numbers
  • HMDB39524
Metabolite Identification
Common NameDiethyl trisulfide
DescriptionDiethyl trisulfide belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). Diethyl trisulfide is a garlic, onion, and sulfurous tasting compound. Diethyl trisulfide has been detected, but not quantified in, several different foods, such as allia (Allium), cabbages (Brassica oleracea var. capitata), fruits, and garlics (Allium sativum). This could make diethyl trisulfide a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Diethyl trisulfide.
Structure
Data?1677000419
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039524 (Diethyl trisulfide)


  Mrv0541 05061311122D          

  7  6  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    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
    1.6204    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  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    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
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039524 (Diethyl trisulfide)

HMDB0039524
     RDKit          3D
Diethyl trisulfide
 17 16  0  0  0  0  0  0  0  0999 V2000
    3.8007    0.6250   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822   -0.4967   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539   -0.6237    0.6916 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511    1.0360    0.3476 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717    0.2170   -0.6235 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902   -0.0737    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0773   -0.2861    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703    0.6420    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349    1.6257   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    0.4339   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -1.4428   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254   -0.3502   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619    0.7661    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679   -0.9963    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3495    0.4212   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462   -1.3442   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7734   -0.1532    1.0191 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  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
Download

3D SDF for HMDB0039524 (Diethyl trisulfide)


  Mrv0541 05061311122D          

  7  6  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    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
    1.6204    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  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    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
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039524

> <DATABASE_NAME>
hmdb

> <SMILES>
CCSSSCC

> <INCHI_IDENTIFIER>
InChI=1S/C4H10S3/c1-3-5-7-6-4-2/h3-4H2,1-2H3

> <INCHI_KEY>
OPMRTBDRQRSNDN-UHFFFAOYSA-N

> <FORMULA>
C4H10S3

> <MOLECULAR_WEIGHT>
154.317

> <EXACT_MASS>
153.99446239

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.479334482553018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethyltrisulfane

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.6066216496666663

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
42.34460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyltrisulfane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039524 (Diethyl trisulfide)

HMDB0039524
     RDKit          3D
Diethyl trisulfide
 17 16  0  0  0  0  0  0  0  0999 V2000
    3.8007    0.6250   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822   -0.4967   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539   -0.6237    0.6916 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511    1.0360    0.3476 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717    0.2170   -0.6235 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902   -0.0737    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0773   -0.2861    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703    0.6420    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349    1.6257   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    0.4339   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -1.4428   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254   -0.3502   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619    0.7661    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679   -0.9963    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3495    0.4212   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462   -1.3442   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7734   -0.1532    1.0191 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  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
Download

PDB for HMDB0039524 (Diethyl trisulfide)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.358   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      -0.976   2.104   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       1.691   2.104   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       0.357   1.334   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    7                                                       
CONECT    7    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0039524 (Diethyl trisulfide)

COMPND    HMDB0039524
HETATM    1  C1  UNL     1       3.801   0.625  -0.068  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.882  -0.497  -0.526  1.00  0.00           C  
HETATM    3  S1  UNL     1       1.554  -0.624   0.692  1.00  0.00           S  
HETATM    4  S2  UNL     1       0.251   1.036   0.348  1.00  0.00           S  
HETATM    5  S3  UNL     1      -1.472   0.217  -0.623  1.00  0.00           S  
HETATM    6  C3  UNL     1      -2.690  -0.074   0.691  1.00  0.00           C  
HETATM    7  C4  UNL     1      -4.077  -0.286   0.153  1.00  0.00           C  
HETATM    8  H1  UNL     1       3.770   0.642   1.050  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.435   1.626  -0.410  1.00  0.00           H  
HETATM   10  H3  UNL     1       4.846   0.434  -0.349  1.00  0.00           H  
HETATM   11  H4  UNL     1       3.474  -1.443  -0.439  1.00  0.00           H  
HETATM   12  H5  UNL     1       2.525  -0.350  -1.555  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.662   0.766   1.422  1.00  0.00           H  
HETATM   14  H7  UNL     1      -2.368  -0.996   1.233  1.00  0.00           H  
HETATM   15  H8  UNL     1      -4.349   0.421  -0.650  1.00  0.00           H  
HETATM   16  H9  UNL     1      -4.146  -1.344  -0.171  1.00  0.00           H  
HETATM   17  H10 UNL     1      -4.773  -0.153   1.019  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4
CONECT    4    5
CONECT    5    6
CONECT    6    7   13   14
CONECT    7   15   16   17
END
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SMILES for HMDB0039524 (Diethyl trisulfide)

CCSSSCC
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INCHI for HMDB0039524 (Diethyl trisulfide)

InChI=1S/C4H10S3/c1-3-5-7-6-4-2/h3-4H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Diethyl trisulphideGenerator
1,3-DiethyltrisulfaneHMDB
3,4,5-TrithiaheptaneHMDB
Ethyl trisulfide, 8ciHMDB
Trisulfide, diethylHMDB
DiethyltrisulphaneGenerator
Chemical FormulaC4H10S3
Average Molecular Weight154.317
Monoisotopic Molecular Weight153.99446239
IUPAC Namediethyltrisulfane
Traditional Namediethyltrisulfane
CAS Registry Number3600-24-6
SMILES
CCSSSCC
InChI Identifier
InChI=1S/C4H10S3/c1-3-5-7-6-4-2/h3-4H2,1-2H3
InChI KeyOPMRTBDRQRSNDN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic trisulfides
Sub ClassNot Available
Direct ParentOrganic trisulfides
Alternative Parents
Substituents
  • Organic trisulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point217.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility264.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.945 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.46 g/LALOGPS
logP2.45ALOGPS
logP2.61ChemAxon
logS-2.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity42.34 m³·mol⁻¹ChemAxon
Polarizability16.48 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]+131.0731661259
DarkChem[M-H]-126.67831661259
DeepCCS[M+H]+132.11930932474
DeepCCS[M-H]-130.1430932474
DeepCCS[M-2H]-165.48930932474
DeepCCS[M+Na]+140.0330932474
AllCCS[M+H]+126.932859911
AllCCS[M+H-H2O]+123.232859911
AllCCS[M+NH4]+130.432859911
AllCCS[M+Na]+131.532859911
AllCCS[M-H]-138.532859911
AllCCS[M+Na-2H]-142.432859911
AllCCS[M+HCOO]-146.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Diethyl trisulfideCCSSSCC1506.6Standard polar33892256
Diethyl trisulfideCCSSSCC1123.2Standard non polar33892256
Diethyl trisulfideCCSSSCC1152.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Diethyl trisulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-01t9-9100000000-8e6768526118edc3057e2017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diethyl trisulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diethyl trisulfide 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 trisulfide 10V, Positive-QTOFsplash10-0a4i-3900000000-9e77f036fbd078b389802016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl trisulfide 20V, Positive-QTOFsplash10-03di-9300000000-230d2083ae94988850682016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl trisulfide 40V, Positive-QTOFsplash10-01t9-9000000000-50cab9da9a5b2f2316dc2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl trisulfide 10V, Negative-QTOFsplash10-0udi-3900000000-ac1f13d89474b58b6d8e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl trisulfide 20V, Negative-QTOFsplash10-03dl-9100000000-3ba7f1738ed70a36fcc22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl trisulfide 40V, Negative-QTOFsplash10-01ox-9200000000-aab2cce285eff4df8daa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl trisulfide 10V, Positive-QTOFsplash10-0006-9000000000-7bb8a41bd46f9b0ac8442021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl trisulfide 20V, Positive-QTOFsplash10-03di-9000000000-7b5fbe1040c4b5d271a22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl trisulfide 40V, Positive-QTOFsplash10-03di-9000000000-7089c36400c781c8da842021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl trisulfide 10V, Negative-QTOFsplash10-03di-9300000000-c0816d7d7294434ddbd12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl trisulfide 20V, Negative-QTOFsplash10-0bt9-9000000000-361c29efd6add0ad0bd72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl trisulfide 40V, Negative-QTOFsplash10-08fr-9000000000-73f64e9740bfe3a6adea2021-09-23Wishart 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 IDFDB019137
KNApSAcK IDC00053067
Chemspider ID69588
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound77151
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1042421
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.. .