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Showing metabocard for Hexa-1,5-dienyl trisulfide (HMDB0302191)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 15:23:29 UTC
Update Date2021-09-23 15:23:30 UTC
HMDB IDHMDB0302191
Secondary Accession NumbersNone
Metabolite Identification
Common NameHexa-1,5-dienyl trisulfide
Description[(1E)-hexa-1,5-dien-1-ylsulfanyl]dithioperoxol belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl). Based on a literature review very few articles have been published on [(1E)-hexa-1,5-dien-1-ylsulfanyl]dithioperoxol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302191 (Hexa-1,5-dienyl trisulfide)

  Mrv0541 02241212382D          

  9  8  0  0  0  0            999 V2000
   -3.2116    2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971    3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827    2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682    3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    3.0348    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752    2.6223    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    3.0348    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261    3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  2  0  0  0  0
M  END
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3D MOL for HMDB0302191 (Hexa-1,5-dienyl trisulfide)

HMDB0302191
     RDKit          3D
Hexa-1,5-dienyl trisulfide
 19 18  0  0  0  0  0  0  0  0999 V2000
   -3.4214    0.0394    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824   -0.0710    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718    0.9685    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    0.4597   -1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804   -0.4629   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688   -0.8198    0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -1.9802    0.7128 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406   -1.1061    1.5301 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3305   -0.3504   -0.0641 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8812    0.8613    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316   -0.7075    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360   -0.9033    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498    1.7297   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531    1.5373    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    1.2627   -1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -0.1068   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308   -0.9203   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920   -0.4023    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410    0.9720   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0302191 (Hexa-1,5-dienyl trisulfide)

  Mrv0541 02241212382D          

  9  8  0  0  0  0            999 V2000
   -3.2116    2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971    3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827    2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682    3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    3.0348    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752    2.6223    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    3.0348    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261    3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302191

> <DATABASE_NAME>
hmdb

> <SMILES>
SSS\C=C\CCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10S3/c1-2-3-4-5-6-8-9-7/h2,5-7H,1,3-4H2/b6-5+

> <INCHI_KEY>
UHZPAMDDFODOJH-AATRIKPKSA-N

> <FORMULA>
C6H10S3

> <MOLECULAR_WEIGHT>
178.339

> <EXACT_MASS>
177.99446239

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.80491171834015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1E)-hexa-1,5-dien-1-ylsulfanyl]dithioperoxol

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
3.5583559263333333

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.17547120650356

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
49.108000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-hexa-1,5-dien-1-ylsulfanyldithioperoxol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0302191 (Hexa-1,5-dienyl trisulfide)

HMDB0302191
     RDKit          3D
Hexa-1,5-dienyl trisulfide
 19 18  0  0  0  0  0  0  0  0999 V2000
   -3.4214    0.0394    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824   -0.0710    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718    0.9685    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    0.4597   -1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804   -0.4629   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688   -0.8198    0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -1.9802    0.7128 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406   -1.1061    1.5301 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3305   -0.3504   -0.0641 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8812    0.8613    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316   -0.7075    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360   -0.9033    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498    1.7297   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531    1.5373    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    1.2627   -1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -0.1068   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308   -0.9203   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920   -0.4023    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410    0.9720   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0302191 (Hexa-1,5-dienyl trisulfide)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.995   4.895   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.661   5.665   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.328   4.895   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.994   5.665   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.660   4.895   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       0.673   5.665   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       2.007   4.895   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       3.341   5.665   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0      -7.329   5.665   0.000  0.00  0.00           C+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    1                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0302191 (Hexa-1,5-dienyl trisulfide)

COMPND    HMDB0302191
HETATM    1  C1  UNL     1      -3.421   0.039   0.690  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.082  -0.071   0.722  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.272   0.968   0.043  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.385   0.460  -1.026  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.680  -0.463  -0.657  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.069  -0.820   0.551  1.00  0.00           C  
HETATM    7  S1  UNL     1       2.410  -1.980   0.713  1.00  0.00           S  
HETATM    8  S2  UNL     1       4.141  -1.106   1.530  1.00  0.00           S  
HETATM    9  S3  UNL     1       5.330  -0.350  -0.064  1.00  0.00           S  
HETATM   10  H1  UNL     1      -3.881   0.861   0.185  1.00  0.00           H  
HETATM   11  H2  UNL     1      -4.032  -0.708   1.179  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.636  -0.903   1.229  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.950   1.730  -0.436  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.753   1.537   0.842  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.059   1.263  -1.651  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.041  -0.107  -1.759  1.00  0.00           H  
HETATM   17  H8  UNL     1       1.231  -0.920  -1.505  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.592  -0.402   1.406  1.00  0.00           H  
HETATM   19  H10 UNL     1       4.941   0.972  -0.300  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3   12
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6    6   17
CONECT    6    7   18
CONECT    7    8
CONECT    8    9
CONECT    9   19
END
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SMILES for HMDB0302191 (Hexa-1,5-dienyl trisulfide)

SSS\C=C\CCC=C
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INCHI for HMDB0302191 (Hexa-1,5-dienyl trisulfide)

InChI=1S/C6H10S3/c1-2-3-4-5-6-8-9-7/h2,5-7H,1,3-4H2/b6-5+
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Synonyms
ValueSource
[(1E)-Hexa-1,5-dien-1-ylsulphanyl]dithioperoxolGenerator
Hexa-1,5-dienyl trisulphideGenerator
Chemical FormulaC6H10S3
Average Molecular Weight178.339
Monoisotopic Molecular Weight177.99446239
IUPAC Name[(1E)-hexa-1,5-dien-1-ylsulfanyl]dithioperoxol
Traditional Name(1E)-hexa-1,5-dien-1-ylsulfanyldithioperoxol
CAS Registry NumberNot Available
SMILES
SSS\C=C\CCC=C
InChI Identifier
InChI=1S/C6H10S3/c1-2-3-4-5-6-8-9-7/h2,5-7H,1,3-4H2/b6-5+
InChI KeyUHZPAMDDFODOJH-AATRIKPKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassSulfenyl compounds
Sub ClassNot Available
Direct ParentSulfenyl compounds
Alternative Parents
Substituents
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
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 IDFDB003634
KNApSAcK IDNot Available
Chemspider ID59696666
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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 ReferencesNot Available