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Showing metabocard for 1,2,3,5,6,8-Hexathionane (HMDB0039648)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:10:45 UTC
Update Date2022-03-07 02:56:17 UTC
HMDB IDHMDB0039648
Secondary Accession Numbers
  • HMDB39648
Metabolite Identification
Common Name1,2,3,5,6,8-Hexathionane
Description1,2,3,5,6,8-Hexathionane belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). 1,2,3,5,6,8-Hexathionane has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make 1,2,3,5,6,8-hexathionane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,2,3,5,6,8-Hexathionane.
Structure
Data?1563863414
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039648 (1,2,3,5,6,8-Hexathionane)


  Mrv0541 05061311182D          

  9  9  0  0  0  0            999 V2000
    1.9086    1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    1.6186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211    0.6219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -0.1905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    0.6219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -0.7208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -0.1905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039648 (1,2,3,5,6,8-Hexathionane)

HMDB0039648
     RDKit          3D
1,2,3,5,6,8-Hexathionane
 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.2529   -1.4934    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -0.2019    0.9733 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683    1.2903   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970    2.4695    0.2064 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193    1.6165   -0.7021 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375    1.3901    0.7810 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162   -0.2265    0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118   -1.3951   -0.2884 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914   -1.9238    0.9735 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819   -1.2957   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -2.4223    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2994    1.7853    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863    1.0994   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794   -0.0587   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4485   -0.6339    1.4749 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  1  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  7 14  1  0
  7 15  1  0
M  END
Download

3D SDF for HMDB0039648 (1,2,3,5,6,8-Hexathionane)


  Mrv0541 05061311182D          

  9  9  0  0  0  0            999 V2000
    1.9086    1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    1.6186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211    0.6219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -0.1905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    0.6219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -0.7208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -0.1905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039648

> <DATABASE_NAME>
hmdb

> <SMILES>
C1SCSSSCSS1

> <INCHI_IDENTIFIER>
InChI=1S/C3H6S6/c1-4-2-7-9-8-3-6-5-1/h1-3H2

> <INCHI_KEY>
ZOJCTXCAPUGEKN-UHFFFAOYSA-N

> <FORMULA>
C3H6S6

> <MOLECULAR_WEIGHT>
234.47

> <EXACT_MASS>
233.879374332

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.32554204000194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5,6,8-hexathionane

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
2.867672937

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
58.262600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,5,6,8-hexathionane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039648 (1,2,3,5,6,8-Hexathionane)

HMDB0039648
     RDKit          3D
1,2,3,5,6,8-Hexathionane
 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.2529   -1.4934    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -0.2019    0.9733 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683    1.2903   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970    2.4695    0.2064 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193    1.6165   -0.7021 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375    1.3901    0.7810 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162   -0.2265    0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118   -1.3951   -0.2884 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914   -1.9238    0.9735 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819   -1.2957   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -2.4223    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2994    1.7853    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863    1.0994   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794   -0.0587   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4485   -0.6339    1.4749 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  1  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  7 14  1  0
  7 15  1  0
M  END
Download

PDB for HMDB0039648 (1,2,3,5,6,8-Hexathionane)

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       3.563   2.495   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.668   2.495   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.885  -1.345   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       2.115   3.021   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       4.333   1.161   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       4.065  -0.356   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0      -0.102   1.161   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       1.345  -1.345   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0       0.166  -0.356   0.000  0.00  0.00           S+0
CONECT    1    4    5                                                       
CONECT    2    4    7                                                       
CONECT    3    6    8                                                       
CONECT    4    1    2                                                       
CONECT    5    1    6                                                       
CONECT    6    3    5                                                       
CONECT    7    2    9                                                       
CONECT    8    3    9                                                       
CONECT    9    7    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0039648 (1,2,3,5,6,8-Hexathionane)

COMPND    HMDB0039648
HETATM    1  C1  UNL     1      -1.253  -1.493   0.098  1.00  0.00           C  
HETATM    2  S1  UNL     1      -2.132  -0.202   0.973  1.00  0.00           S  
HETATM    3  C2  UNL     1      -2.368   1.290  -0.001  1.00  0.00           C  
HETATM    4  S2  UNL     1      -0.997   2.469   0.206  1.00  0.00           S  
HETATM    5  S3  UNL     1       0.719   1.617  -0.702  1.00  0.00           S  
HETATM    6  S4  UNL     1       2.237   1.390   0.781  1.00  0.00           S  
HETATM    7  C3  UNL     1       3.016  -0.226   0.529  1.00  0.00           C  
HETATM    8  S5  UNL     1       1.912  -1.395  -0.288  1.00  0.00           S  
HETATM    9  S6  UNL     1       0.291  -1.924   0.974  1.00  0.00           S  
HETATM   10  H1  UNL     1      -1.082  -1.296  -0.965  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.886  -2.422   0.147  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.299   1.785   0.370  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.486   1.099  -1.077  1.00  0.00           H  
HETATM   14  H5  UNL     1       3.879  -0.059  -0.170  1.00  0.00           H  
HETATM   15  H6  UNL     1       3.449  -0.634   1.475  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3
CONECT    3    4   12   13
CONECT    4    5
CONECT    5    6
CONECT    6    7
CONECT    7    8   14   15
CONECT    8    9
END
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SMILES for HMDB0039648 (1,2,3,5,6,8-Hexathionane)

C1SCSSSCSS1
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INCHI for HMDB0039648 (1,2,3,5,6,8-Hexathionane)

InChI=1S/C3H6S6/c1-4-2-7-9-8-3-6-5-1/h1-3H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2,3,5,6,8-HexathiacyclononaneHMDB
Chemical FormulaC3H6S6
Average Molecular Weight234.47
Monoisotopic Molecular Weight233.879374332
IUPAC Name1,2,3,5,6,8-hexathionane
Traditional Name1,2,3,5,6,8-hexathionane
CAS Registry Number103439-80-1
SMILES
C1SCSSSCSS1
InChI Identifier
InChI=1S/C3H6S6/c1-4-2-7-9-8-3-6-5-1/h1-3H2
InChI KeyZOJCTXCAPUGEKN-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
  • Organic disulfide
  • Organoheterocyclic compound
  • 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 PointNot AvailableNot Available
Water Solubility258.3 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.32 g/LALOGPS
logP1.21ALOGPS
logP2.87ChemAxon
logS-2.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity58.26 m³·mol⁻¹ChemAxon
Polarizability21.33 ųChemAxon
Number of Rings1ChemAxon
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]+145.53531661259
DarkChem[M-H]-136.99431661259
DeepCCS[M+H]+139.51130932474
DeepCCS[M-H]-137.38930932474
DeepCCS[M-2H]-173.28330932474
DeepCCS[M+Na]+148.17430932474
AllCCS[M+H]+138.532859911
AllCCS[M+H-H2O]+134.732859911
AllCCS[M+NH4]+142.032859911
AllCCS[M+Na]+143.032859911
AllCCS[M-H]-126.932859911
AllCCS[M+Na-2H]-128.932859911
AllCCS[M+HCOO]-131.132859911

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. 2.37 minutes32390414
Predicted by Siyang on May 30, 202214.6087 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.32 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid156.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2082.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid763.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid297.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid548.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid339.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid741.3 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 Acid815.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)581.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1484.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid548.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1630.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid558.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid531.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate813.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA655.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water206.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2,3,5,6,8-HexathionaneC1SCSSSCSS13395.3Standard polar33892256
1,2,3,5,6,8-HexathionaneC1SCSSSCSS11970.2Standard non polar33892256
1,2,3,5,6,8-HexathionaneC1SCSSSCSS11917.1Semi standard non polar33892256
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 IDFDB019277
KNApSAcK IDC00056371
Chemspider ID4934146
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6428768
PDB IDNot Available
ChEBI ID173681
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1879101
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.. .