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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
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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
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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

$$$$
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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
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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
Predicted Chromatographic Properties
Spectra
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.. .