AFCDB: Di-2-propenyl sulfide (FDB015388)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:49 UTC

Update date

2019-08-01 18:42:17 UTC

Primary ID

FDB015388

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Di-2-propenyl sulfide

Description

Di-2-propenyl sulfide, also known as allyl sulfide or 4-thia-1,6-heptadiene, 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 sulfide has been detected, but not quantified in, garlics (Allium sativum) and soft-necked garlics (Allium sativum L. var. sativum). This could make di-2-propenyl sulfide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Di-2-propenyl sulfide.

CAS Number

592-88-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Not Available

Chemical Formula

C6H10S

IUPAC name

InChI Identifier

InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2

InChI Key

UBJVUCKUDDKUJF-UHFFFAOYSA-N

Isomeric SMILES

C=CCSCC=C

Average Molecular Weight

114.209

Monoisotopic Molecular Weight

114.05032101

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
Dialkylthioether
Sulfenyl compound
Thioether
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic sulfide (CHEBI:4489 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp4 27-28°	DFC
Charge	Not Available
Density	d274 0.89	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 63.10%; H 8.82%; S 28.08%	DFC
Melting Point	-85 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Not Available

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36491

CRC / DFC (Dictionary of Food Compounds) ID

KBQ25-X:KBQ25-X

EAFUS ID

124

Dr. Duke ID

ALLYL-SULFIDE|DIALLYL-MONOSULFIDE|DIALLYL-SULFIDE

BIGG ID

Not Available

KNApSAcK ID

C00001244

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1002971

SuperScent ID

11617

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Garden onion	Expected but not quantified	Not Available	DUKE, DFC CODES
Garlic	Expected but not quantified	Not Available	KNAPSACK

Showing 1 to 2 of 2 entries

Biological Effects and Interactions

Health Effects / Bioactivities

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Descriptor	ID	Definition	Reference
acantholytic			DUKE
allergenic	50904	A chemical compound which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.	DUKE
anti aggregant			DUKE
anti bacterial	33282	A substance that kills or slows the growth of bacteria.	DUKE
anti cancer	35610	A substance that inhibits or prevents the proliferation of neoplasms.	DUKE
anti mutagenic			DUKE
anti septic	33281	A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.	DUKE
anti staphylococcic	33282	A substance that kills or slows the growth of bacteria.	DUKE
antioxidant	22586	A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. In European countries, E-numbers for permitted antioxidant food additives are from E 300 to E 324.	DUKE
antitumor	35610	A substance that inhibits or prevents the proliferation of neoplasms.	DUKE

Showing 1 to 10 of 22 entries

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
garlic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
horseradish	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
metallic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
onion	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfurous	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Showing 1 to 5 of 5 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.

Di-2-propenyl sulfide (FDB015388)

Structure for FDB015388 (Di-2-propenyl sulfide)