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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:59 UTC

Update Date

2022-03-07 02:53:12 UTC

HMDB ID

HMDB0031980

Secondary Accession Numbers

HMDB31980

Metabolite Identification

Common Name

Amino (methoxysulfinyl) pentasulfide

Description

Amino (methoxysulfinyl) pentasulfide, also known as methyl 5-aminopentasulfide 1-sulfinate, belongs to the class of organic compounds known as organooxygen compounds. These are organic compounds containing a bond between a carbon atom and an oxygen atom. Based on a literature review very few articles have been published on Amino (methoxysulfinyl) pentasulfide.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Amino (methoxysulphinyl) pentasulphide	Generator
Methyl 5-aminopentasulfide 1-sulfinate	HMDB
Methyl 5-aminopentasulfane-1-sulfinic acid	HMDB
Methyl 5-aminopentasulphane-1-sulphinate	HMDB
Methyl 5-aminopentasulphane-1-sulphinic acid	HMDB
Methyl 1-aminopentasulfide 5-sulfinate	HMDB
Amino (methoxysulfinyl) pentasulfide	HMDB

Chemical Formula

CH₅NO₂S₆

Average Molecular Weight

255.446

Monoisotopic Molecular Weight

254.864452549

IUPAC Name

methyl 5-aminopentasulfane-1-sulfinate

Traditional Name

methyl 5-aminopentasulfane-1-sulfinate

CAS Registry Number

198898-37-2

SMILES

COS(=O)SSSSSN

InChI Identifier

InChI=1S/CH5NO2S6/c1-4-10(3)9-8-7-6-5-2/h2H2,1H3

InChI Key

GVNHNXWRAMFPLL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organooxygen compounds. These are organic compounds containing a bond between a carbon atom and an oxygen atom.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Not Available

Direct Parent

Organooxygen compounds

Alternative Parents

Substituents

Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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: HMDB0031980)
Cytoplasm (HMDB: HMDB0031980)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031980)

Source

Endogenous

Endogenous (HMDB: HMDB0031980)

Plant

Plant (HMDB: HMDB0031980)

Exogenous

Food

Food (HMDB: HMDB0031980)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Fat and oil

Fats and oils (FooDB: FOOD00864)

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	7.71 g/L	ALOGPS
logP	0.45	ALOGPS
logP	2.14	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Basic)	2.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.32 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	48.31 m³·mol⁻¹	ChemAxon
Polarizability	21.08 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	151.739	31661259
DarkChem	[M-H]-	149.001	31661259
DeepCCS	[M+H]+	138.155	30932474
DeepCCS	[M-H]-	135.509	30932474
DeepCCS	[M-2H]-	172.085	30932474
DeepCCS	[M+Na]+	147.181	30932474
AllCCS	[M+H]+	139.4	32859911
AllCCS	[M+H-H2O]+	136.6	32859911
AllCCS	[M+NH4]+	142.0	32859911
AllCCS	[M+Na]+	142.7	32859911
AllCCS	[M-H]-	142.7	32859911
AllCCS	[M+Na-2H]-	145.1	32859911
AllCCS	[M+HCOO]-	147.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Amino (methoxysulfinyl) pentasulfide	COS(=O)SSSSSN	3142.2	Standard polar	33892256
Amino (methoxysulfinyl) pentasulfide	COS(=O)SSSSSN	1950.2	Standard non polar	33892256
Amino (methoxysulfinyl) pentasulfide	COS(=O)SSSSSN	2070.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Amino (methoxysulfinyl) pentasulfide,1TMS,isomer #1	COS(=O)SSSSSN[Si](C)(C)C	2234.7	Semi standard non polar	33892256
Amino (methoxysulfinyl) pentasulfide,1TMS,isomer #1	COS(=O)SSSSSN[Si](C)(C)C	2131.7	Standard non polar	33892256
Amino (methoxysulfinyl) pentasulfide,2TMS,isomer #1	COS(=O)SSSSSN([Si](C)(C)C)[Si](C)(C)C	2389.1	Semi standard non polar	33892256
Amino (methoxysulfinyl) pentasulfide,2TMS,isomer #1	COS(=O)SSSSSN([Si](C)(C)C)[Si](C)(C)C	2404.4	Standard non polar	33892256
Amino (methoxysulfinyl) pentasulfide,1TBDMS,isomer #1	COS(=O)SSSSSN[Si](C)(C)C(C)(C)C	2494.7	Semi standard non polar	33892256
Amino (methoxysulfinyl) pentasulfide,1TBDMS,isomer #1	COS(=O)SSSSSN[Si](C)(C)C(C)(C)C	2451.3	Standard non polar	33892256
Amino (methoxysulfinyl) pentasulfide,2TBDMS,isomer #1	COS(=O)SSSSSN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2838.3	Semi standard non polar	33892256
Amino (methoxysulfinyl) pentasulfide,2TBDMS,isomer #1	COS(=O)SSSSSN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2907.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Amino (methoxysulfinyl) pentasulfide GC-MS (Non-derivatized) - 70eV, Positive	splash10-003s-9310000000-0c46cd745b3ba77aeaff	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amino (methoxysulfinyl) pentasulfide 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 - Amino (methoxysulfinyl) pentasulfide 10V, Positive-QTOF	splash10-0a4i-0090000000-66bf0e49630295204baa	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amino (methoxysulfinyl) pentasulfide 20V, Positive-QTOF	splash10-0a4i-2090000000-c5f76146e1faef522f3e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amino (methoxysulfinyl) pentasulfide 40V, Positive-QTOF	splash10-000t-9330000000-f8e4a697565a380b1c34	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amino (methoxysulfinyl) pentasulfide 10V, Negative-QTOF	splash10-0udi-1090000000-ffcd0d7ff0b2ba9ad1ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amino (methoxysulfinyl) pentasulfide 20V, Negative-QTOF	splash10-0udi-1090000000-6e1b4d94455b607ebbc2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amino (methoxysulfinyl) pentasulfide 40V, Negative-QTOF	splash10-05i3-1790000000-1941413c0195c82c57d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amino (methoxysulfinyl) pentasulfide 10V, Positive-QTOF	splash10-00di-1910000000-dd6b49c51961b8710cd5	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amino (methoxysulfinyl) pentasulfide 20V, Positive-QTOF	splash10-004i-9000000000-3899f8688dca3bc5759e	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amino (methoxysulfinyl) pentasulfide 40V, Positive-QTOF	splash10-03di-9000000000-f44a8a51c3c00d992294	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amino (methoxysulfinyl) pentasulfide 10V, Negative-QTOF	splash10-01ta-6900000000-101b3194b187f9215cd1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amino (methoxysulfinyl) pentasulfide 20V, Negative-QTOF	splash10-004i-1900000000-45ba55094777efb3155d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amino (methoxysulfinyl) pentasulfide 40V, Negative-QTOF	splash10-01t9-6900000000-6de068336868a0993bcf	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)	2021-09-30	Wishart Lab	View Spectrum
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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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

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

FDB008673

KNApSAcK ID

C00054424

Chemspider ID

35013425

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85756567

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 Amino (methoxysulfinyl) pentasulfide (HMDB0031980)

MOL for HMDB0031980 (Amino (methoxysulfinyl) pentasulfide)

3D MOL for HMDB0031980 (Amino (methoxysulfinyl) pentasulfide)

3D SDF for HMDB0031980 (Amino (methoxysulfinyl) pentasulfide)

3D-SDF for HMDB0031980 (Amino (methoxysulfinyl) pentasulfide)

PDB for HMDB0031980 (Amino (methoxysulfinyl) pentasulfide)

3D PDB for HMDB0031980 (Amino (methoxysulfinyl) pentasulfide)

SMILES for HMDB0031980 (Amino (methoxysulfinyl) pentasulfide)

INCHI for HMDB0031980 (Amino (methoxysulfinyl) pentasulfide)

Structure for HMDB0031980 (Amino (methoxysulfinyl) pentasulfide)

3D Structure for HMDB0031980 (Amino (methoxysulfinyl) pentasulfide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra