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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:53:42 UTC

Update Date

2022-03-07 02:56:12 UTC

HMDB ID

HMDB0039432

Secondary Accession Numbers

HMDB39432

Metabolite Identification

Common Name

1,2,4,5,7,8-Hexathionane

Description

1,2,4,5,7,8-Hexathionane belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl). 1,2,4,5,7,8-Hexathionane has been detected, but not quantified in, pulses. This could make 1,2,4,5,7,8-hexathionane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,2,4,5,7,8-Hexathionane.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2,4,5,7,8-Hexathiacyclononane	HMDB
1,2,4,5,7,8-Hexathiocyclononane	HMDB

Chemical Formula

C₃H₆S₆

Average Molecular Weight

234.47

Monoisotopic Molecular Weight

233.879374332

IUPAC Name

1,2,4,5,7,8-hexathionane

Traditional Name

1,2,4,5,7,8-hexathionane

CAS Registry Number

81531-38-6

SMILES

C1SSCSSCSS1

InChI Identifier

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

InChI Key

BWXFNUCDJXXBHX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Organic disulfides

Sub Class

Not Available

Direct Parent

Organic disulfides

Alternative Parents

Substituents

Organic disulfide
Organoheterocyclic compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039432)
Cytoplasm (HMDB: HMDB0039432)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039432)

Source

Exogenous

Exogenous (HMDB: HMDB0039432)

Food

Food (HMDB: HMDB0039432)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Fabaceae (HMDB: HMDB0039432)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039432)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	39.56 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.32 g/L	ALOGPS
logP	1.2	ALOGPS
logP	2.41	ChemAxon
logS	-2.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	60.52 m³·mol⁻¹	ChemAxon
Polarizability	21.12 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	145.839	31661259
DarkChem	[M-H]-	136.58	31661259
DeepCCS	[M+H]+	139.41	30932474
DeepCCS	[M-H]-	137.311	30932474
DeepCCS	[M-2H]-	173.263	30932474
DeepCCS	[M+Na]+	148.124	30932474
AllCCS	[M+H]+	139.3	32859911
AllCCS	[M+H-H2O]+	135.4	32859911
AllCCS	[M+NH4]+	142.8	32859911
AllCCS	[M+Na]+	143.8	32859911
AllCCS	[M-H]-	126.8	32859911
AllCCS	[M+Na-2H]-	128.7	32859911
AllCCS	[M+HCOO]-	130.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	2.34 minutes	32390414
Predicted by Siyang on May 30, 2022	12.0137 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.43 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	174.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2123.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	761.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	295.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	541.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	321.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	719.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	772.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	488.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1456.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	541.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1601.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	553.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	530.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	810.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	661.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	202.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2,4,5,7,8-Hexathionane	C1SSCSSCSS1	3396.5	Standard polar	33892256
1,2,4,5,7,8-Hexathionane	C1SSCSSCSS1	1976.7	Standard non polar	33892256
1,2,4,5,7,8-Hexathionane	C1SSCSSCSS1	1904.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4,5,7,8-Hexathionane GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0090000000-b4bfe540be2a19c81988	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4,5,7,8-Hexathionane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4,5,7,8-Hexathionane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,5,7,8-Hexathionane 10V, Positive-QTOF	splash10-001i-0090000000-d36c216c5e19b63fb52f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,5,7,8-Hexathionane 20V, Positive-QTOF	splash10-001i-1490000000-37398fb8434b552ffe6b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,5,7,8-Hexathionane 40V, Positive-QTOF	splash10-004i-9200000000-a9695b065a51b913d0dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,5,7,8-Hexathionane 10V, Negative-QTOF	splash10-001i-3290000000-3283732ccdc401316232	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,5,7,8-Hexathionane 20V, Negative-QTOF	splash10-0006-9120000000-99ff4eca1222ab1e2373	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,5,7,8-Hexathionane 40V, Negative-QTOF	splash10-056u-9700000000-13166ab9fed511e8404f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,5,7,8-Hexathionane 10V, Negative-QTOF	splash10-001i-0090000000-69f113c3e18912b6a632	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,5,7,8-Hexathionane 20V, Negative-QTOF	splash10-001i-0090000000-69f113c3e18912b6a632	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,5,7,8-Hexathionane 40V, Negative-QTOF	splash10-001i-0090000000-69f113c3e18912b6a632	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,5,7,8-Hexathionane 10V, Positive-QTOF	splash10-001i-0090000000-21570a1110f12c6eeefa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,5,7,8-Hexathionane 20V, Positive-QTOF	splash10-001i-0090000000-21570a1110f12c6eeefa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,5,7,8-Hexathionane 40V, Positive-QTOF	splash10-001i-0090000000-21570a1110f12c6eeefa	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019027

KNApSAcK ID

Not Available

Chemspider ID

504156

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

580002

PDB ID

Not Available

ChEBI ID

173680

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1877331

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1,2,4,5,7,8-Hexathionane (HMDB0039432)

MOL for HMDB0039432 (1,2,4,5,7,8-Hexathionane)

3D MOL for HMDB0039432 (1,2,4,5,7,8-Hexathionane)

3D SDF for HMDB0039432 (1,2,4,5,7,8-Hexathionane)

3D-SDF for HMDB0039432 (1,2,4,5,7,8-Hexathionane)

PDB for HMDB0039432 (1,2,4,5,7,8-Hexathionane)

3D PDB for HMDB0039432 (1,2,4,5,7,8-Hexathionane)

SMILES for HMDB0039432 (1,2,4,5,7,8-Hexathionane)

INCHI for HMDB0039432 (1,2,4,5,7,8-Hexathionane)

Structure for HMDB0039432 (1,2,4,5,7,8-Hexathionane)

3D Structure for HMDB0039432 (1,2,4,5,7,8-Hexathionane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra