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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:30:45 UTC

Update Date

2022-03-07 02:54:54 UTC

HMDB ID

HMDB0036374

Secondary Accession Numbers

HMDB36374

Metabolite Identification

Common Name

Methyl 1-(propylsulfinyl)propyl disulfide

Description

Methyl 1-(propylsulfinyl)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-(propylsulfinyl)propyl disulfide has been detected, but not quantified in, several different foods, such as garden onions (Allium cepa), onion-family vegetables, welsh onions (Allium fistulosum), green onion, and red onion. This could make methyl 1-(propylsulfinyl)propyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Methyl 1-(propylsulfinyl)propyl disulfide.

Structure

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

COMPND    HMDB0036374
HETATM    1  C1  UNL     1      -4.418   1.049  -0.328  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.336   0.492   0.575  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.044   0.308  -0.232  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.735  -0.352   0.809  1.00  0.00           S  
HETATM    5  O1  UNL     1      -0.414   0.717   1.851  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.729  -0.530  -0.225  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.898  -1.081   0.554  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.616  -2.434   1.136  1.00  0.00           C  
HETATM    9  S2  UNL     1       1.063   1.063  -0.966  1.00  0.00           S  
HETATM   10  S3  UNL     1       2.780   0.950  -2.207  1.00  0.00           S  
HETATM   11  C7  UNL     1       4.205   1.337  -1.179  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.389   0.595  -1.325  1.00  0.00           H  
HETATM   13  H2  UNL     1      -5.402   0.947   0.143  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.207   2.132  -0.462  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.685  -0.491   0.959  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.113   1.142   1.420  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.266  -0.324  -1.100  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.781   1.318  -0.597  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.444  -1.236  -1.045  1.00  0.00           H  
HETATM   20  H9  UNL     1       2.184  -0.372   1.342  1.00  0.00           H  
HETATM   21  H10 UNL     1       2.734  -1.196  -0.167  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.528  -2.602   1.286  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.126  -2.576   2.116  1.00  0.00           H  
HETATM   24  H13 UNL     1       2.000  -3.251   0.482  1.00  0.00           H  
HETATM   25  H14 UNL     1       5.158   1.185  -1.727  1.00  0.00           H  
HETATM   26  H15 UNL     1       4.120   2.427  -0.894  1.00  0.00           H  
HETATM   27  H16 UNL     1       4.206   0.783  -0.218  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5    5    6
CONECT    6    7    9   19
CONECT    7    8   20   21
CONECT    8   22   23   24
CONECT    9   10
CONECT   10   11
CONECT   11   25   26   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Methyl 1-(propylsulphinyl)propyl disulphide	Generator
1-(Methyldisulphanyl)-1-(propane-1-sulphinyl)propane	HMDB

Chemical Formula

C₇H₁₆OS₃

Average Molecular Weight

212.396

Monoisotopic Molecular Weight

212.036327204

IUPAC Name

1-(methyldisulfanyl)-1-(propane-1-sulfinyl)propane

Traditional Name

1-(methyldisulfanyl)-1-(propane-1-sulfinyl)propane

CAS Registry Number

Not Available

SMILES

CCCS(=O)C(CC)SSC

InChI Identifier

InChI=1S/C7H16OS3/c1-4-6-11(8)7(5-2)10-9-3/h7H,4-6H2,1-3H3

InChI Key

JKVKTSYWSXATHW-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

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: HMDB0036374)
Cytoplasm (HMDB: HMDB0036374)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036374)

Source

Exogenous

Food

Food (HMDB: HMDB0036374)

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: HMDB0036374)

Not Available

Nutrient (HMDB: HMDB0036374)

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	3.3 g/L	ALOGPS
logP	2.06	ALOGPS
logP	1.93	ChemAxon
logS	-1.8	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	6	ChemAxon
Refractivity	59.28 m³·mol⁻¹	ChemAxon
Polarizability	22.93 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]+	146.651	31661259
DarkChem	[M-H]-	141.381	31661259
DeepCCS	[M+H]+	149.344	30932474
DeepCCS	[M-H]-	146.809	30932474
DeepCCS	[M-2H]-	182.675	30932474
DeepCCS	[M+Na]+	158.092	30932474
AllCCS	[M+H]+	145.3	32859911
AllCCS	[M+H-H2O]+	142.0	32859911
AllCCS	[M+NH4]+	148.4	32859911
AllCCS	[M+Na]+	149.3	32859911
AllCCS	[M-H]-	148.3	32859911
AllCCS	[M+Na-2H]-	150.6	32859911
AllCCS	[M+HCOO]-	153.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl 1-(propylsulfinyl)propyl disulfide	CCCS(=O)C(CC)SSC	2098.3	Standard polar	33892256
Methyl 1-(propylsulfinyl)propyl disulfide	CCCS(=O)C(CC)SSC	1532.9	Standard non polar	33892256
Methyl 1-(propylsulfinyl)propyl disulfide	CCCS(=O)C(CC)SSC	1509.2	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-(propylsulfinyl)propyl disulfide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9700000000-1c7ccee17dddd9bf1201	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 1-(propylsulfinyl)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-(propylsulfinyl)propyl disulfide 10V, Positive-QTOF	splash10-0006-9630000000-54aeb5a4db667f2eb215	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-(propylsulfinyl)propyl disulfide 20V, Positive-QTOF	splash10-001l-9300000000-3a6acd10702351a5d641	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-(propylsulfinyl)propyl disulfide 40V, Positive-QTOF	splash10-0006-9100000000-09f6f6d89c3d585eaf42	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-(propylsulfinyl)propyl disulfide 10V, Negative-QTOF	splash10-03xu-9750000000-73dcce8b386d63355dce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-(propylsulfinyl)propyl disulfide 20V, Negative-QTOF	splash10-0007-9400000000-85317ce83f07c957c3f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-(propylsulfinyl)propyl disulfide 40V, Negative-QTOF	splash10-0007-9100000000-bceb5028a036c3a9c579	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-(propylsulfinyl)propyl disulfide 10V, Positive-QTOF	splash10-02mi-4950000000-aeb392ed16db1f3d824a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-(propylsulfinyl)propyl disulfide 20V, Positive-QTOF	splash10-00di-9600000000-dc9e82735c43a6a71603	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-(propylsulfinyl)propyl disulfide 40V, Positive-QTOF	splash10-0006-9000000000-50b7f63624491a0dc987	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-(propylsulfinyl)propyl disulfide 10V, Negative-QTOF	splash10-0006-9010000000-a689aff71518dba7a931	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-(propylsulfinyl)propyl disulfide 20V, Negative-QTOF	splash10-0002-9000000000-1cef95ecc1971943c5c3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 1-(propylsulfinyl)propyl disulfide 40V, Negative-QTOF	splash10-00fr-9000000000-abe73c664aa5118e7f3c	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB015252

KNApSAcK ID

Not Available

Chemspider ID

35014131

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101415958

PDB ID

Not Available

ChEBI ID

168924

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-(propylsulfinyl)propyl disulfide (HMDB0036374)

MOL for HMDB0036374 (Methyl 1-(propylsulfinyl)propyl disulfide)

3D MOL for HMDB0036374 (Methyl 1-(propylsulfinyl)propyl disulfide)

3D SDF for HMDB0036374 (Methyl 1-(propylsulfinyl)propyl disulfide)

3D-SDF for HMDB0036374 (Methyl 1-(propylsulfinyl)propyl disulfide)

PDB for HMDB0036374 (Methyl 1-(propylsulfinyl)propyl disulfide)

3D PDB for HMDB0036374 (Methyl 1-(propylsulfinyl)propyl disulfide)

SMILES for HMDB0036374 (Methyl 1-(propylsulfinyl)propyl disulfide)

INCHI for HMDB0036374 (Methyl 1-(propylsulfinyl)propyl disulfide)

Structure for HMDB0036374 (Methyl 1-(propylsulfinyl)propyl disulfide)

3D Structure for HMDB0036374 (Methyl 1-(propylsulfinyl)propyl disulfide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra