ContaminantDB: 3-methylthiopropyl-desulfoglucosinolate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-27 01:46:38 UTC

Update Date

2016-11-09 01:22:35 UTC

Accession Number

CHEM041984

Identification

Common Name

3-methylthiopropyl-desulfoglucosinolate

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{[1-(hydroxyimino)-4-(methylsulphanyl)butyl]sulphanyl}-6-(hydroxymethyl)oxane-3,4,5-triol	Generator
3-Methylthiopropyl-desulfoglucosinolic acid	Generator
3-Methylthiopropyl-desulphoglucosinolate	Generator
3-Methylthiopropyl-desulphoglucosinolic acid	Generator

Chemical Formula

C₁₁H₂₁NO₆S₂

Average Molecular Mass

327.410 g/mol

Monoisotopic Mass

327.081 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-{[1-(hydroxyimino)-4-(methylsulfanyl)butyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[1-(hydroxyimino)-4-(methylsulfanyl)butyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

SMILES

CSCCCC(SC1OC(CO)C(O)C(O)C1O)=NO

InChI Identifier

InChI=1S/C11H21NO6S2/c1-19-4-2-3-7(12-17)20-11-10(16)9(15)8(14)6(5-13)18-11/h6,8-11,13-17H,2-5H2,1H3

InChI Key

OYTRJEKRRFSKHF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as thioglycosides. These are glycoside in which a sugar group is bonded through one carbon to another group via a S-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Thioglycosides

Alternative Parents

Substituents

Hexose monosaccharide
S-glycosyl compound
Monosaccharide
Oxane
Monothioacetal
Secondary alcohol
Oxacycle
Polyol
Organoheterocyclic compound
Thioether
Dialkylthioether
Sulfenyl compound
Alcohol
Organosulfur compound
Primary alcohol
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	7.12 g/L	ALOGPS
logP	-0.92	ALOGPS
logP	-0.77	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	9.58	ChemAxon
pKa (Strongest Basic)	0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	122.74 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	77.27 m³·mol⁻¹	ChemAxon
Polarizability	33.27 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01r2-1926000000-a6e2706d32a5a4132c10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f6t-1980000000-a9b880b779724b05bbb3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000l-9100000000-b1c143bcc4c16ae383c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dj-4901000000-6fd8018245049e2ebae7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000t-9400000000-4ed5ecc7bea46fe9d497	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000w-9700000000-adc07837b78f9a82ba8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0009000000-9274ecf2a580b5ebbc88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0649000000-538db0716030dd2ab8d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-5910000000-78003932480311415e9b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-d00a17538632a7bb458b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9801000000-e358fbb3b886cbc18213	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-95477ca22670140ca4b8	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0304142

FooDB ID

FDB030446

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

75144755

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

3-methylthiopropyl-desulfoglucosinolate (CHEM041984)

Structure for CHEM041984: 3-methylthiopropyl-desulfoglucosinolate