Showing Compound Di-2-propenyl hexasulfide (FDB019061)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:07 UTC

Update date

2019-11-26 03:17:02 UTC

Primary ID

FDB019061

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Di-2-propenyl hexasulfide

Description

Di-2-propenyl hexasulfide belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. Di-2-propenyl hexasulfide has been detected, but not quantified in, several different foods, such as garden onions (Allium cepa), green onion, welsh onions (Allium fistulosum), red onion, and soft-necked garlics (Allium sativum L. var. sativum). This could make di-2-propenyl hexasulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Di-2-propenyl hexasulfide.

CAS Number

137443-18-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Di-2-propenyl hexasulphide	Generator
4,5,6,7,8,9-Hexathia-1,11-dodecadiene	HMDB
Allyl hexasulfide	HMDB
Diallyl hexasulfide	HMDB
Bis(prop-2-en-1-yl)hexasulphane	Generator

Predicted Properties

Property	Value	Source
Water Solubility	0.051 g/L	ALOGPS
logP	2.26	ALOGPS
logP	5.14	ChemAxon
logS	-3.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	68.44 m³·mol⁻¹	ChemAxon
Polarizability	26.36 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C6H10S6

IUPAC name

bis(prop-2-en-1-yl)hexasulfane

InChI Identifier

InChI=1S/C6H10S6/c1-3-5-7-9-11-12-10-8-6-4-2/h3-4H,1-2,5-6H2

InChI Key

RUEMHHSAZHTSOK-UHFFFAOYSA-N

Isomeric SMILES

C=CCSSSSSSCC=C

Average Molecular Weight

274.534

Monoisotopic Molecular Weight

273.91067446

Classification

Description

Belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Allyl sulfur compounds

Sub Class

Not Available

Direct Parent

Allyl sulfur compounds

Alternative Parents

Substituents

Allyl sulfur compound
Sulfenyl compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 26.25%; H 3.67%; S 70.08%	DFC
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Di-2-propenyl hexasulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9010000000-e1be541d5348f6427b28	Spectrum
Predicted GC-MS	Di-2-propenyl hexasulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-4290000000-e6b676548f8c8961e856	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9550000000-b7610c64e34b9665b94f	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9100000000-c176f39e97ac3dd1e1a5	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-4980000000-f21d7298a8f07a0b9548	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9640000000-97f6739b4b939a0ed2fc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-015m-7920000000-37dfb5f1f9a5c0792ead	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uk9-2920000000-9aaf5dc7fc0d7ff7e790	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fk9-9500000000-e072e24353ab805325c8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-9000000000-27c5e4945e9abb55c9f5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9600000000-c220e0d702d5f1710327	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-1900000000-af69843eb8053fdc9353	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9100000000-ce0d552d611cc2c7b393	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

8057688

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

9882013

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39460

CRC / DFC (Dictionary of Food Compounds) ID

LOG93-Q:LOG93-Q

EAFUS ID

Not Available

Dr. Duke ID

DIALLYL-HEXASULFIDE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
Anti-oxidant	22586	An agent that neutralizes free radicals, reducing oxidative stress and cell damage. Its biological role involves protecting cells from harm, and it has therapeutic applications in managing chronic diseases, such as cancer, diabetes, and neurodegenerative disorders, with key medical uses including anti-aging, anti-inflammatory, and cardio protective effects.	DUKE

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files