ContaminantDB: 5-Methylthiopentylglucosinolate

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:20:40 UTC

Update Date

2016-11-09 01:17:47 UTC

Accession Number

CHEM023875

Identification

Common Name

5-Methylthiopentylglucosinolate

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Methylthiopentyl glucosinolate	Kegg
5-Methylthiopentyl glucosinolic acid	Generator
5-Methylthiopentylglucosinolic acid	Generator

Chemical Formula

C₁₃H₂₅NO₉S₃

Average Molecular Mass

435.534 g/mol

Monoisotopic Mass

435.069 g/mol

CAS Registry Number

29611-01-6

IUPAC Name

({[6-(methylsulfanyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hexylidene]amino}oxy)sulfonic acid

Traditional Name

{[6-(methylsulfanyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hexylidene]amino}oxysulfonic acid

SMILES

CSCCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O

InChI Identifier

InChI=1S/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/t8-,10-,11+,12-,13+/m1/s1

InChI Key

MEFPHTVXBPLRLX-ZMHPAJMFSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Alkylglucosinolates

Alternative Parents

Substituents

Alkylglucosinolate
Glycosyl compound
S-glycosyl compound
Oxane
Monothioacetal
Organic sulfuric acid or derivatives
Secondary alcohol
Polyol
Oxacycle
Thioether
Organoheterocyclic compound
Sulfenyl compound
Dialkylthioether
Alcohol
Hydrocarbon derivative
Organosulfur compound
Primary alcohol
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

thia-alkylglucosinolic acid (CHEBI:79324 )
Glucosinolates derived from methionine (C08401 )

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	2.4 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.7	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	-0.16	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	166.11 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	96.46 m³·mol⁻¹	ChemAxon
Polarizability	42.67 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	splash10-014s-0941800000-713b52bfc35300c79880	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-076r-0937000000-199c7fe44083db599039	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066r-9500000000-b3141904eede8e3a8da9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dj-6190100000-e1043f02d9b2ef9e6b31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9430000000-caa0724ba891baa60679	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01vt-9620000000-e96d030bf1e9c45fb804	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000900000-1806263d5c8d1ba9595d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0419800000-2539e896cb67907f512f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fs-4963000000-78e0b4373132267acb52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-118cb1fad34ffd38fad8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05ar-9274700000-45d3957101d9aee16253	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08gj-3930000000-1df615b45b00a5f28c90	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

HMDB0301919

FooDB ID

FDB001621

Phenol Explorer ID

Not Available

KNApSAcK ID

C00007593

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

570904

ChEBI ID

Not Available

PubChem Compound ID

656525

Kegg Compound ID

C08401

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

5-Methylthiopentylglucosinolate (CHEM023875)

Structure for CHEM023875: 5-Methylthiopentylglucosinolate