Hmdb loader

Showing metabocard for 3-Methyl-5-pentyl-1,2,4-trithiolane (HMDB0040242)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:46:41 UTC
Update Date2022-03-07 02:56:31 UTC
HMDB IDHMDB0040242
Secondary Accession Numbers
  • HMDB40242
Metabolite Identification
Common Name3-Methyl-5-pentyl-1,2,4-trithiolane
Description3-Methyl-5-pentyl-1,2,4-trithiolane belongs to the class of organic compounds known as trithiolanes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and two carbon atoms. Based on a literature review very few articles have been published on 3-Methyl-5-pentyl-1,2,4-trithiolane.
Structure
Data?1563863511
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040242 (3-Methyl-5-pentyl-1,2,4-trithiolane)

  Mrv0541 02241219042D          

 11 11  0  0  0  0            999 V2000
    2.0833    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    0.3016    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032   -0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697   -0.9681    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348   -0.4831    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887   -0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259   -0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698   -0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040242 (3-Methyl-5-pentyl-1,2,4-trithiolane)

HMDB0040242
     RDKit          3D
3-Methyl-5-pentyl-1,2,4-trithiolane
 27 27  0  0  0  0  0  0  0  0999 V2000
    3.6080    1.1948   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010    0.2896    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319    0.1846    1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -0.3926    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -0.4628    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -1.0251   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742   -0.0180   -1.5568 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902   -0.6631   -1.9540 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0012   -0.8126   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7035    0.5025    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390   -1.0824    0.8259 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374    1.7592   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620    0.6277   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009    1.9562   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959   -0.6880    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247    0.7399    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556    1.2139    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -0.4196    1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866   -1.3987   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    0.2667   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970    0.5328    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1266   -1.1618    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581   -2.0532   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613   -1.6235   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7072    1.2069   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7539    0.3292    0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700    0.9975    0.9168 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
M  END
Download

3D SDF for HMDB0040242 (3-Methyl-5-pentyl-1,2,4-trithiolane)

  Mrv0541 02241219042D          

 11 11  0  0  0  0            999 V2000
    2.0833    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    0.3016    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032   -0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697   -0.9681    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348   -0.4831    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887   -0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259   -0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698   -0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040242

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1SSC(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C8H16S3/c1-3-4-5-6-8-9-7(2)10-11-8/h7-8H,3-6H2,1-2H3

> <INCHI_KEY>
MLOZURMZWJZSCN-UHFFFAOYSA-N

> <FORMULA>
C8H16S3

> <MOLECULAR_WEIGHT>
208.408

> <EXACT_MASS>
208.041412582

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.030279882290817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-5-pentyl-1,2,4-trithiolane

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
4.001257406

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
60.04709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-5-pentyl-1,2,4-trithiolane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040242 (3-Methyl-5-pentyl-1,2,4-trithiolane)

HMDB0040242
     RDKit          3D
3-Methyl-5-pentyl-1,2,4-trithiolane
 27 27  0  0  0  0  0  0  0  0999 V2000
    3.6080    1.1948   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010    0.2896    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319    0.1846    1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -0.3926    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -0.4628    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -1.0251   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742   -0.0180   -1.5568 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902   -0.6631   -1.9540 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0012   -0.8126   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7035    0.5025    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390   -1.0824    0.8259 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374    1.7592   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620    0.6277   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009    1.9562   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959   -0.6880    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247    0.7399    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556    1.2139    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -0.4196    1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866   -1.3987   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    0.2667   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970    0.5328    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1266   -1.1618    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581   -2.0532   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613   -1.6235   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7072    1.2069   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7539    0.3292    0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700    0.9975    0.9168 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
M  END
Download

PDB for HMDB0040242 (3-Methyl-5-pentyl-1,2,4-trithiolane)

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       3.889   0.563   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       2.350   0.563   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       1.873  -0.902   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       3.117  -1.807   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       4.358  -0.902   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       4.797   1.807   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.539  -1.671   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.795  -0.902   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.129  -1.671   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.463  -0.902   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.797  -1.671   0.000  0.00  0.00           C+0
CONECT    1    2    5    6                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    1    4                                                       
CONECT    6    1                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
Download

3D PDB for HMDB0040242 (3-Methyl-5-pentyl-1,2,4-trithiolane)

COMPND    HMDB0040242
HETATM    1  C1  UNL     1       3.608   1.195  -0.814  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.701   0.290   0.399  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.332   0.185   1.046  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.322  -0.393   0.076  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.001  -0.463   0.790  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.104  -1.025  -0.070  1.00  0.00           C  
HETATM    7  S1  UNL     1      -1.374  -0.018  -1.557  1.00  0.00           S  
HETATM    8  S2  UNL     1      -3.390  -0.663  -1.954  1.00  0.00           S  
HETATM    9  C7  UNL     1      -4.001  -0.813  -0.275  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.703   0.503   0.078  1.00  0.00           C  
HETATM   11  S3  UNL     1      -2.639  -1.082   0.826  1.00  0.00           S  
HETATM   12  H1  UNL     1       4.537   1.759  -0.948  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.362   0.628  -1.739  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.801   1.956  -0.653  1.00  0.00           H  
HETATM   15  H4  UNL     1       4.096  -0.688   0.075  1.00  0.00           H  
HETATM   16  H5  UNL     1       4.425   0.740   1.106  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.056   1.214   1.371  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.404  -0.420   1.972  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.687  -1.399  -0.203  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.302   0.267  -0.813  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.297   0.533   1.136  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.127  -1.162   1.643  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.858  -2.053  -0.431  1.00  0.00           H  
HETATM   24  H13 UNL     1      -4.761  -1.623  -0.165  1.00  0.00           H  
HETATM   25  H14 UNL     1      -4.707   1.207  -0.768  1.00  0.00           H  
HETATM   26  H15 UNL     1      -5.754   0.329   0.386  1.00  0.00           H  
HETATM   27  H16 UNL     1      -4.170   0.998   0.917  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   11   23
CONECT    7    8
CONECT    8    9
CONECT    9   10   11   24
CONECT   10   25   26   27
END
Download

SMILES for HMDB0040242 (3-Methyl-5-pentyl-1,2,4-trithiolane)

CCCCCC1SSC(C)S1
Download

INCHI for HMDB0040242 (3-Methyl-5-pentyl-1,2,4-trithiolane)

InChI=1S/C8H16S3/c1-3-4-5-6-8-9-7(2)10-11-8/h7-8H,3-6H2,1-2H3
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H16S3
Average Molecular Weight208.408
Monoisotopic Molecular Weight208.041412582
IUPAC Name3-methyl-5-pentyl-1,2,4-trithiolane
Traditional Name3-methyl-5-pentyl-1,2,4-trithiolane
CAS Registry Number101517-93-5
SMILES
CCCCCC1SSC(C)S1
InChI Identifier
InChI=1S/C8H16S3/c1-3-4-5-6-8-9-7(2)10-11-8/h7-8H,3-6H2,1-2H3
InChI KeyMLOZURMZWJZSCN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trithiolanes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and two carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTrithiolanes
Sub ClassNot Available
Direct ParentTrithiolanes
Alternative Parents
Substituents
  • Trithiolane
  • Organic disulfide
  • Dialkylthioether
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point294.91 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility11.18 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.439 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB019957
KNApSAcK IDNot Available
Chemspider ID20035934
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22212051
PDB IDNot Available
ChEBI ID174033
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1120011
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.. .