Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:34 UTC

Update Date

2023-02-21 17:19:44 UTC

HMDB ID

HMDB0030880

Secondary Accession Numbers

HMDB30880

Metabolite Identification

Common Name

Methyl 1-propene-1-sulfenoselenoate

Description

Methyl 1-propene-1-sulfenoselenoate, also known as 4-thia-5-selena-2-hexene, belongs to the class of organic compounds known as thioselenides. These are organic compounds containing a sulfur-selenium bond. This class is restricted to compounds where at least one of the sulfur or selenium atoms is linked to a carbon atom. Based on a literature review very few articles have been published on Methyl 1-propene-1-sulfenoselenoate.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Methyl 1-propene-1-sulfenoselenoic acid	Generator
Methyl 1-propene-1-sulphenoselenoate	Generator
Methyl 1-propene-1-sulphenoselenoic acid	Generator
4-Thia-5-selena-2-hexene	HMDB
Methyl 1-propene-1-sulfenoselenoate, 9ci	HMDB
(1E)-1-[(Methylselanyl)sulphanyl]prop-1-ene	HMDB

Chemical Formula

C₄H₈SSe

Average Molecular Weight

167.13

Monoisotopic Molecular Weight

167.951192774

IUPAC Name

(1E)-1-[(methylselanyl)sulfanyl]prop-1-ene

Traditional Name

(1E)-1-[(methylselanyl)sulfanyl]prop-1-ene

CAS Registry Number

Not Available

SMILES

C[Se]S\C=C\C

InChI Identifier

InChI=1S/C4H8SSe/c1-3-4-5-6-2/h3-4H,1-2H3/b4-3+

InChI Key

PKWUFFFGGWGNIG-ONEGZZNKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thioselenides. These are organic compounds containing a sulfur-selenium bond. This class is restricted to compounds where at least one of the sulfur or selenium atoms is linked to a carbon atom.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioselenides

Sub Class

Not Available

Direct Parent

Thioselenides

Alternative Parents

Substituents

Thioselenide
Sulfenyl compound
Hydrocarbon derivative
Organoselenium compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030880)
Cytoplasm (HMDB: HMDB0030880)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030880)

Source

Endogenous

Endogenous (HMDB: HMDB0030880)

Plant

Plant (HMDB: HMDB0030880)

Exogenous

Food

Food (HMDB: HMDB0030880)

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Process

Not Available

Role

Not Available

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.06 g/L	ALOGPS
logP	1.75	ALOGPS
logP	1.67	ChemAxon
logS	-1.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	41.84 m³·mol⁻¹	ChemAxon
Polarizability	12.7 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	125.375	30932474
DeepCCS	[M-H]-	123.294	30932474
DeepCCS	[M-2H]-	159.194	30932474
DeepCCS	[M+Na]+	133.646	30932474
AllCCS	[M+H]+	128.1	32859911
AllCCS	[M+H-H2O]+	124.3	32859911
AllCCS	[M+NH4]+	131.6	32859911
AllCCS	[M+Na]+	132.6	32859911
AllCCS	[M-H]-	159.1	32859911
AllCCS	[M+Na-2H]-	163.6	32859911
AllCCS	[M+HCOO]-	168.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl 1-propene-1-sulfenoselenoate	C[Se]S\C=C\C	1008.7	Standard polar	33892256
Methyl 1-propene-1-sulfenoselenoate	C[Se]S\C=C\C	949.4	Standard non polar	33892256
Methyl 1-propene-1-sulfenoselenoate	C[Se]S\C=C\C	1010.3	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 - Methyl 1-propene-1-sulfenoselenoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-e5fac2e96685befbd349	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 1-propene-1-sulfenoselenoate 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 - Methyl 1-propene-1-sulfenoselenoate 10V, Positive-QTOF	splash10-014i-1900000000-fa75d2e418c74c38dbee	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-propene-1-sulfenoselenoate 20V, Positive-QTOF	splash10-00tf-9600000000-563a1ab92d5c34acf082	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-propene-1-sulfenoselenoate 40V, Positive-QTOF	splash10-0006-9200000000-39bf52942761958fa87c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-propene-1-sulfenoselenoate 10V, Negative-QTOF	splash10-014i-4900000000-981374d767305a640da7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-propene-1-sulfenoselenoate 20V, Negative-QTOF	splash10-00mo-4900000000-5381b2bb86bef56c47fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-propene-1-sulfenoselenoate 40V, Negative-QTOF	splash10-004i-6900000000-74237449d31be211a574	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-propene-1-sulfenoselenoate 10V, Negative-QTOF	splash10-0006-9400000000-69f95d2e01f95a6744cb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-propene-1-sulfenoselenoate 20V, Negative-QTOF	splash10-00b9-7900000000-cb748248711a03844f3a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-propene-1-sulfenoselenoate 40V, Negative-QTOF	splash10-004i-1900000000-7b2c1aa3709ca101d545	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-propene-1-sulfenoselenoate 10V, Positive-QTOF	splash10-00di-9200000000-dc16a21844c321ad8d53	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-propene-1-sulfenoselenoate 20V, Positive-QTOF	splash10-00fr-9400000000-06ba96f1ed4a62b9dbe3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-propene-1-sulfenoselenoate 40V, Positive-QTOF	splash10-0006-9400000000-3e27cc42c6377342dfe1	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX 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

FDB002841

KNApSAcK ID

Not Available

Chemspider ID

30776858

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14907473

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 Methyl 1-propene-1-sulfenoselenoate (HMDB0030880)

MOL for HMDB0030880 (Methyl 1-propene-1-sulfenoselenoate)

3D MOL for HMDB0030880 (Methyl 1-propene-1-sulfenoselenoate)

3D SDF for HMDB0030880 (Methyl 1-propene-1-sulfenoselenoate)

3D-SDF for HMDB0030880 (Methyl 1-propene-1-sulfenoselenoate)

PDB for HMDB0030880 (Methyl 1-propene-1-sulfenoselenoate)

3D PDB for HMDB0030880 (Methyl 1-propene-1-sulfenoselenoate)

SMILES for HMDB0030880 (Methyl 1-propene-1-sulfenoselenoate)

INCHI for HMDB0030880 (Methyl 1-propene-1-sulfenoselenoate)

Structure for HMDB0030880 (Methyl 1-propene-1-sulfenoselenoate)

3D Structure for HMDB0030880 (Methyl 1-propene-1-sulfenoselenoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra