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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 17:53:30 UTC

Update Date

2022-03-07 02:53:34 UTC

HMDB ID

HMDB0033058

Secondary Accession Numbers

HMDB33058

Metabolite Identification

Common Name

1-(Methylsulfinyl)propyl 1-propenyl disulfide

Description

1-(Methylsulfinyl)propyl 1-propenyl 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). 1-(Methylsulfinyl)propyl 1-propenyl disulfide has been detected, but not quantified in, garden onions (Allium cepa). This could make 1-(methylsulfinyl)propyl 1-propenyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(Methylsulfinyl)propyl 1-propenyl 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
1-(Methylsulphinyl)propyl 1-propenyl disulphide	Generator
(1E)-1-[(1-Methanesulphinylpropyl)disulphanyl]prop-1-ene	HMDB

Chemical Formula

C₇H₁₄OS₃

Average Molecular Weight

210.38

Monoisotopic Molecular Weight

210.02067714

IUPAC Name

(1E)-1-[(1-methanesulfinylpropyl)disulfanyl]prop-1-ene

Traditional Name

(1E)-1-[(1-methanesulfinylpropyl)disulfanyl]prop-1-ene

CAS Registry Number

Not Available

SMILES

CCC(SS\C=C\C)S(C)=O

InChI Identifier

InChI=1S/C7H14OS3/c1-4-6-9-10-7(5-2)11(3)8/h4,6-7H,5H2,1-3H3/b6-4+

InChI Key

MKOPLMYOMZFPLE-GQCTYLIASA-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

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: HMDB0033058)
Cytoplasm (HMDB: HMDB0033058)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033058)

Source

Exogenous

Exogenous (HMDB: HMDB0033058)

Food

Food (HMDB: HMDB0033058)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)

Endogenous

Plant

Plant (HMDB: HMDB0033058)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033058)

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	2.55 g/L	ALOGPS
logP	2.34	ALOGPS
logP	1.63	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	-6.7	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	5	ChemAxon
Refractivity	59.41 m³·mol⁻¹	ChemAxon
Polarizability	21.97 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]+	149.211	31661259
DarkChem	[M-H]-	142.894	31661259
DeepCCS	[M+H]+	141.778	30932474
DeepCCS	[M-H]-	138.433	30932474
DeepCCS	[M-2H]-	175.708	30932474
DeepCCS	[M+Na]+	150.842	30932474
AllCCS	[M+H]+	145.1	32859911
AllCCS	[M+H-H2O]+	141.7	32859911
AllCCS	[M+NH4]+	148.2	32859911
AllCCS	[M+Na]+	149.1	32859911
AllCCS	[M-H]-	146.4	32859911
AllCCS	[M+Na-2H]-	148.6	32859911
AllCCS	[M+HCOO]-	151.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(Methylsulfinyl)propyl 1-propenyl disulfide	CCC(SS\C=C\C)S(C)=O	2147.4	Standard polar	33892256
1-(Methylsulfinyl)propyl 1-propenyl disulfide	CCC(SS\C=C\C)S(C)=O	1551.0	Standard non polar	33892256
1-(Methylsulfinyl)propyl 1-propenyl disulfide	CCC(SS\C=C\C)S(C)=O	1537.5	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 - 1-(Methylsulfinyl)propyl 1-propenyl disulfide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9400000000-fd69706dde1bb4f5fdba	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(Methylsulfinyl)propyl 1-propenyl disulfide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(Methylsulfinyl)propyl 1-propenyl 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 - 1-(Methylsulfinyl)propyl 1-propenyl disulfide 10V, Positive-QTOF	splash10-01ot-4920000000-745d17b38a3d9700477d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl 1-propenyl disulfide 20V, Positive-QTOF	splash10-0pi0-7900000000-119f41e7e00b7d33114f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl 1-propenyl disulfide 40V, Positive-QTOF	splash10-00dl-9100000000-63e1941e7785c37d3efe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl 1-propenyl disulfide 10V, Negative-QTOF	splash10-03di-9100000000-e97b6c67241886074e7d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl 1-propenyl disulfide 20V, Negative-QTOF	splash10-03di-9100000000-30b52e6f1d596e39c741	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl 1-propenyl disulfide 40V, Negative-QTOF	splash10-03di-9100000000-ce52625ad53c6b9b9eb2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl 1-propenyl disulfide 10V, Negative-QTOF	splash10-03di-9100000000-88c8f8893b97967f2334	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl 1-propenyl disulfide 20V, Negative-QTOF	splash10-0229-9000000000-8bb9c929bf96d4f564ee	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl 1-propenyl disulfide 40V, Negative-QTOF	splash10-0229-9000000000-48b653a111d47bfe6e00	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl 1-propenyl disulfide 10V, Positive-QTOF	splash10-01bi-1900000000-5af64a140cb5a7b2c9f7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl 1-propenyl disulfide 20V, Positive-QTOF	splash10-00dr-9400000000-507979209ac898d3fe74	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl 1-propenyl disulfide 40V, Positive-QTOF	splash10-006x-9000000000-bf01ab91d384d52e4016	2021-09-24	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

FDB011051

KNApSAcK ID

Not Available

Chemspider ID

35013534

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14704628

PDB ID

Not Available

ChEBI ID

174046

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 1-(Methylsulfinyl)propyl 1-propenyl disulfide (HMDB0033058)

MOL for HMDB0033058 (1-(Methylsulfinyl)propyl 1-propenyl disulfide)

3D MOL for HMDB0033058 (1-(Methylsulfinyl)propyl 1-propenyl disulfide)

3D SDF for HMDB0033058 (1-(Methylsulfinyl)propyl 1-propenyl disulfide)

3D-SDF for HMDB0033058 (1-(Methylsulfinyl)propyl 1-propenyl disulfide)

PDB for HMDB0033058 (1-(Methylsulfinyl)propyl 1-propenyl disulfide)

3D PDB for HMDB0033058 (1-(Methylsulfinyl)propyl 1-propenyl disulfide)

SMILES for HMDB0033058 (1-(Methylsulfinyl)propyl 1-propenyl disulfide)

INCHI for HMDB0033058 (1-(Methylsulfinyl)propyl 1-propenyl disulfide)

Structure for HMDB0033058 (1-(Methylsulfinyl)propyl 1-propenyl disulfide)

3D Structure for HMDB0033058 (1-(Methylsulfinyl)propyl 1-propenyl disulfide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra