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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

2012-09-11 17:53:36 UTC

Update Date

2022-03-07 02:53:35 UTC

HMDB ID

HMDB0033076

Secondary Accession Numbers

HMDB33076

Metabolite Identification

Common Name

Methyl 1-(2-propenylsulfinyl)propyl disulfide

Description

Methyl 1-(2-propenylsulfinyl)propyl disulfide belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). Methyl 1-(2-propenylsulfinyl)propyl disulfide has been detected, but not quantified in, several different foods, such as green onion, red onion, onion-family vegetables, garden onion (var.), and welsh onions (Allium fistulosum). This could make methyl 1-(2-propenylsulfinyl)propyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methyl 1-(2-propenylsulfinyl)propyl disulfide.

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-(2-propenylsulphinyl)propyl disulphide	Generator
1-(Methyldisulphanyl)-1-(prop-2-ene-1-sulphinyl)propane	HMDB

Chemical Formula

C₇H₁₄OS₃

Average Molecular Weight

210.38

Monoisotopic Molecular Weight

210.02067714

IUPAC Name

1-(methyldisulfanyl)-1-(prop-2-ene-1-sulfinyl)propane

Traditional Name

1-(methyldisulfanyl)-1-(prop-2-ene-1-sulfinyl)propane

CAS Registry Number

Not Available

SMILES

CCC(SSC)S(=O)CC=C

InChI Identifier

InChI=1S/C7H14OS3/c1-4-6-11(8)7(5-2)10-9-3/h4,7H,1,5-6H2,2-3H3

InChI Key

GAWXJHIAHXEHDI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Sulfoxides

Sub Class

Not Available

Direct Parent

Sulfoxides

Alternative Parents

Substituents

Allyl sulfur compound
Dialkyldisulfide
Sulfoxide
Organic disulfide
Sulfenyl compound
Sulfinyl compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033076)
Cytoplasm (HMDB: HMDB0033076)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033076)

Source

Exogenous

Food

Food (HMDB: HMDB0033076)

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)

Endogenous

Plant

Plant (HMDB: HMDB0033076)

Not Available

Nutrient (HMDB: HMDB0033076)

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	4.54 g/L	ALOGPS
logP	2.14	ALOGPS
logP	1.78	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	18.4	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	59.17 m³·mol⁻¹	ChemAxon
Polarizability	22.21 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	145.99	31661259
DarkChem	[M-H]-	141.769	31661259
DeepCCS	[M+H]+	143.523	30932474
DeepCCS	[M-H]-	140.925	30932474
DeepCCS	[M-2H]-	177.755	30932474
DeepCCS	[M+Na]+	152.896	30932474
AllCCS	[M+H]+	144.1	32859911
AllCCS	[M+H-H2O]+	140.8	32859911
AllCCS	[M+NH4]+	147.3	32859911
AllCCS	[M+Na]+	148.2	32859911
AllCCS	[M-H]-	145.6	32859911
AllCCS	[M+Na-2H]-	147.7	32859911
AllCCS	[M+HCOO]-	150.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl 1-(2-propenylsulfinyl)propyl disulfide	CCC(SSC)S(=O)CC=C	2153.0	Standard polar	33892256
Methyl 1-(2-propenylsulfinyl)propyl disulfide	CCC(SSC)S(=O)CC=C	1536.8	Standard non polar	33892256
Methyl 1-(2-propenylsulfinyl)propyl disulfide	CCC(SSC)S(=O)CC=C	1490.7	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-(2-propenylsulfinyl)propyl disulfide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-7b6aa647f23e4a1f5ca4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 1-(2-propenylsulfinyl)propyl disulfide 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-(2-propenylsulfinyl)propyl disulfide 10V, Positive-QTOF	splash10-01vx-9730000000-167e37806fb1961f7245	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-(2-propenylsulfinyl)propyl disulfide 20V, Positive-QTOF	splash10-001l-9300000000-86200a9664cdbcaeb29e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-(2-propenylsulfinyl)propyl disulfide 40V, Positive-QTOF	splash10-0006-9100000000-6d430ecf59e2f04c420b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-(2-propenylsulfinyl)propyl disulfide 10V, Negative-QTOF	splash10-0ap0-9650000000-b1c743f833cf03ebbae7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-(2-propenylsulfinyl)propyl disulfide 20V, Negative-QTOF	splash10-000e-9400000000-14a8017b67da67986285	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-(2-propenylsulfinyl)propyl disulfide 40V, Negative-QTOF	splash10-000e-9100000000-241b8b57c979ae95cbad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-(2-propenylsulfinyl)propyl disulfide 10V, Negative-QTOF	splash10-004i-9100000000-173544c9d5dcd18a702c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-(2-propenylsulfinyl)propyl disulfide 20V, Negative-QTOF	splash10-0072-9000000000-1ac30c19c823af63ea43	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-(2-propenylsulfinyl)propyl disulfide 40V, Negative-QTOF	splash10-004r-9000000000-249b40a0c62eb2fea4b8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-(2-propenylsulfinyl)propyl disulfide 10V, Positive-QTOF	splash10-03mi-7920000000-02e52d4835e1604597df	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-(2-propenylsulfinyl)propyl disulfide 20V, Positive-QTOF	splash10-00dl-9400000000-7d276fb3384f5f429efd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-(2-propenylsulfinyl)propyl disulfide 40V, Positive-QTOF	splash10-0006-9000000000-ad9c9b90ebcf655a4504	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB011071

KNApSAcK ID

Not Available

Chemspider ID

35013542

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85752103

PDB ID

Not Available

ChEBI ID

174048

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-(2-propenylsulfinyl)propyl disulfide (HMDB0033076)

MOL for HMDB0033076 (Methyl 1-(2-propenylsulfinyl)propyl disulfide)

3D MOL for HMDB0033076 (Methyl 1-(2-propenylsulfinyl)propyl disulfide)

3D SDF for HMDB0033076 (Methyl 1-(2-propenylsulfinyl)propyl disulfide)

3D-SDF for HMDB0033076 (Methyl 1-(2-propenylsulfinyl)propyl disulfide)

PDB for HMDB0033076 (Methyl 1-(2-propenylsulfinyl)propyl disulfide)

3D PDB for HMDB0033076 (Methyl 1-(2-propenylsulfinyl)propyl disulfide)

SMILES for HMDB0033076 (Methyl 1-(2-propenylsulfinyl)propyl disulfide)

INCHI for HMDB0033076 (Methyl 1-(2-propenylsulfinyl)propyl disulfide)

Structure for HMDB0033076 (Methyl 1-(2-propenylsulfinyl)propyl disulfide)

3D Structure for HMDB0033076 (Methyl 1-(2-propenylsulfinyl)propyl disulfide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra