Human Metabolome Database: Showing metabocard for Thial-1-Propene-1-thiol S-oxide (HMDB0040346)

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

Record Information

Version

4.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:52:37 UTC

Update Date

2019-07-23 06:32:21 UTC

HMDB ID

HMDB0040346

Secondary Accession Numbers

HMDB40346

Metabolite Identification

Common Name

Thial-1-Propene-1-thiol S-oxide

Description

Thial-1-Propene-1-thiol S-oxide, also known as thiopropanal S-oxide, belongs to the class of organic compounds known as thioaldehyde s-oxides. Thioaldehyde s-oxides are compounds having the general structure RC(=S=O)H. Thial-1-Propene-1-thiol S-oxide is possibly neutral. Outside of the human body, Thial-1-Propene-1-thiol S-oxide has been detected, but not quantified in, garden onions and onion-family vegetables. This could make thial-1-propene-1-thiol S-oxide a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Thiopropanal S-oxide	Kegg
Propanethial S-oxide	HMDB

Chemical Formula

C₃H₆OS

Average Molecular Weight

90.144

Monoisotopic Molecular Weight

90.013935504

IUPAC Name

1-sulfinylidenepropane

Traditional Name

propanethial, S-oxide

CAS Registry Number

32157-29-2

SMILES

CCC=S=O

InChI Identifier

InChI=1S/C3H6OS/c1-2-3-5-4/h3H,2H2,1H3

InChI Key

BAZSXBOAXJLRNH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as thioaldehyde s-oxides. Thioaldehyde s-oxides are compounds having the general structure RC(=S=O)H.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thiocarbonyl compounds

Sub Class

Thioaldehydes

Direct Parent

Thioaldehyde s-oxides

Alternative Parents

Substituents

Thioaldehyde-s-oxide
Sulfinyl compound
Sulfine
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

sulfoxide (CHEBI:8475 )
thiocarbonyl compound (CHEBI:8475 )
an organosulfur compound (CPD-9305 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	64.2 g/L	ALOGPS
logP	-0.15	ALOGPS
logP	1.15	ChemAxon
logS	-0.15	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	22.16 m³·mol⁻¹	ChemAxon
Polarizability	9.14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-684d5984e1c797e68e67	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-61d07e03f39567f442f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-c72c6450bd6d7a98b6ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-a9e272846ed832d1b533	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-5cd3ee20d86b210ebe11	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000b-9000000000-3432c260dda337a78979	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-028e3029a51066273e24	Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

441491

PDB ID

Not Available

ChEBI ID

8475

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

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 Thial-1-Propene-1-thiol S-oxide (HMDB0040346)

Structure for HMDB0040346 (Thial-1-Propene-1-thiol S-oxide)