Glucoerucin (CED0010737)

Record Information

Version

1.0

Creation Date

2016-05-26 02:53:39 UTC

Update Date

2026-04-06 01:55:52 UTC

SynCED ID

CED0010737

Secondary Accession Numbers

CHEM031751

Identification

Common Name

Glucoerucin

Class

Small Molecule

Description

Glucoerucin is an organic compound with the chemical formula C12H23NO9S3 and an average molecular weight of 421.51 g/mol. Glucoerucin belongs to the carbohydrates and carbohydrate conjugates, a subclass of organooxygen compounds within the organic compounds. This compound has been identified in or released from 13 recorded sources across several sectors. Within the electrical and electronic equipment sector, it is found in cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among one other source. In the textiles, leather and furnishings sector, it is associated with synthetic textiles as well as carpets and rugs. It is also recorded in food packaging within the food, food processing and cookware sector. Additionally, glucoerucin is found in medical devices in the healthcare, pharmaceuticals and veterinary products sector, and in lubricants within both the energy, oil and gas sector and the industrial manufacturing and chemical processing sector, along with one other sector. Recorded routes of exposure for this compound include inhalation, oral, and touch.

Contaminant Type

PFAS
Phytotoxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Thio-b-D-glucopyranose 1-[5-(methylthio)-N-(sulfooxy)pentanimidate], 9ci	HMDB
4-Methylthiobutyl glucosinolate	HMDB
{[(e)-[5-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene]amino]oxy}sulfonate	Generator
{[(e)-[5-(methylsulphanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}pentylidene]amino]oxy}sulphonate	Generator
{[(e)-[5-(methylsulphanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}pentylidene]amino]oxy}sulphonic acid	Generator
Glucoerucin	MeSH

Chemical Formula

C₁₂H₂₃NO₉S₃

Average Molecular Mass

421.507 g/mol

Monoisotopic Mass

421.053 g/mol

CAS Registry Number

21973-56-8

IUPAC Name

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

Traditional Name

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

SMILES

CSCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O

InChI Identifier

InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+

InChI Key

GKUMMDFLKGFCKH-MDWZMJQESA-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

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

antioxidant (PMC6937318 )?

Chemical Roles

Not Available

Organoleptic Effects

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	4.06 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-2.2	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	-0.22	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	166.11 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	91.86 m³·mol⁻¹	ChemAxon
Polarizability	40.61 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	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	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0udi-9615200000-3e422e0dd2ef8c08895c	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00di-4193127000-de4a4d835225b0c492a2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0uka-0941800000-269625f3fed1d8a3822f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0btc-0964000000-c40a2d70f9bce4185a34	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0zfr-9400000000-3718af98f13607bcc6a6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4j-6190100000-4f529bdb86308969ae8c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-006t-9430000000-4fc809e207f1d4f39a2e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-022a-9610000000-96565ab41447981fd7d4	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
6711.0 Log mg/kg [3800:12000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000007	Pesticides?Pesticides are synthetic chemicals designed to prevent, destroy, or control pests that threaten crops and agricultural productivity.	Agriculture & land management	Not Available
CEDs000120	Wires and cables?Wires and cables are integral components in the transmission of electrical power and signals.	Electrical & Electronic Equipment	Not Available
CEDs000121	Printed circuit boards?Printed circuit boards (PCBs) are essential components in the manufacturing of electronic devices, serving as the backbone for electrical connections and circuit pathways.	Electrical & Electronic Equipment	Not Available
CEDs000125	Batteries?Batteries are devices that store and release electrical energy through electrochemical reactions.	Electrical & Electronic Equipment	Not Available
CEDs000130	Semiconductors?Semiconductors are materials that possess electrical conductivity between that of conductors and insulators, making them essential for various electronic applications, including transistors, diodes, and integrated circuits.	Electrical & Electronic Equipment	Not Available
CEDs000138	Lubricants?Lubricants are synthetic or petroleum-derived substances used to reduce friction between surfaces in machinery and equipment, enhancing operational efficiency and longevity.	Energy, oil & gas	Not Available
CEDs000147	Food packaging?Food packaging often utilizes synthetic chemicals, such as plastics and coatings, to enhance durability, moisture resistance, and shelf life.	Food, food processing & cookware	Not Available
CEDs000174	Lubricants?Lubricants are synthetic or petroleum-based substances used to reduce friction and wear between moving parts in machinery and equipment.	Industrial manufacturing & chemical processing	Not Available
CEDs000234	Medical devices?Medical devices often incorporate synthetic chemicals in their manufacturing processes, which can contribute to contamination in healthcare settings.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000451	Carpets and Rugs?Carpets and rugs are commonly manufactured using synthetic fibers such as nylon, polyester, and polypropylene, which can be derived from petrochemical sources.	Textiles, leather & furnishings	Not Available
CEDs000454	Synthetic textiles?Synthetic textiles are materials derived from man-made fibers, such as polyester, nylon, and acrylic, which are produced through chemical processes involving petrochemicals.	Textiles, leather & furnishings	Not Available
CEDs000490		Personal care & cosmetics	Not Available
CEDs000492	Cell phones?Cell phones contain a variety of synthetic chemicals and materials, including plastics, metals, and glass, which can contribute to environmental contamination.	Electrical & Electronic Equipment	Not Available
CEDs000493	Capacitors?Capacitors are electronic components that store and release electrical energy, often using dielectric materials that can include synthetic chemicals.	Electrical & Electronic Equipment	Not Available
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	PubChem
CEDs01225	Cruciferous Vegetables	Food, food processing & cookware	PMC3472719

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Lectin	B4EH87	Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.302 Statistical Significance 7.80e-04 Supporting Reference Compounds 3 E-value 6.07224
Click to view 3D structure	Type 1 fimbrin D-mannose specific adhesin	P08191	Escherichia coli K-12	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.302 Statistical Significance 0.0011 Supporting Reference Compounds 4 E-value 8.48557
Click to view 3D structure	PA-I galactophilic lectin	Q05097	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.302 Statistical Significance 6.10e-04 Supporting Reference Compounds 4 E-value 4.7488
Click to view 3D structure	Galectin-3	P17931	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.26 Low confidence Statistical Significance 0.0024 Supporting Reference Compounds 23 E-value 19.0731
Click to view 3D structure	Trehalose-phosphatase	A8NS89	Brugia malayi	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.24 Low confidence Statistical Significance 0.0024 Supporting Reference Compounds 1 E-value 18.8395
Click to view 3D structure	Galectin-9	O00182	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.26 Low confidence Statistical Significance 0.0022 Supporting Reference Compounds 15 E-value 17.1268
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.233 Low confidence Statistical Significance 0.2826 Supporting Reference Compounds 332 E-value 2200.41
Click to view 3D structure	Galectin-1	P09382	Humans	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.26 Low confidence Statistical Significance 0.0028 Supporting Reference Compounds 13 E-value 22.187
Click to view 3D structure	Galectin-7	O54974	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.221 Low confidence Statistical Significance 0.0026 Supporting Reference Compounds 2 E-value 19.9294
Click to view 3D structure	Killer cell lectin-like receptor subfamily B member 1A	P27471	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.225 Low confidence Statistical Significance 0.0012 Supporting Reference Compounds 2 E-value 9.49761
Click to view 3D structure	Galectin-7	P47929	Humans	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.257 Low confidence Statistical Significance 0.0021 Supporting Reference Compounds 4 E-value 16.1148
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.233 Low confidence Statistical Significance 0.3656 Supporting Reference Compounds 372 E-value 2845.86
Click to view 3D structure	Oligo-1,6-glucosidase IMA1	P53051	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.214 Low confidence Statistical Significance 0.0079 Supporting Reference Compounds 1 E-value 61.8901
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.233 Low confidence Statistical Significance 0.2824 Supporting Reference Compounds 242 E-value 2198.31
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.233 Low confidence Statistical Significance 0.3808 Supporting Reference Compounds 407 E-value 2964.73
Click to view 3D structure	Cytidine deaminase	P32320	Humans	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.227 Low confidence Statistical Significance 0.0042 Supporting Reference Compounds 4 E-value 33.0081
Click to view 3D structure	CD44 antigen	P16070	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.208 Low confidence Statistical Significance 0.0014 Supporting Reference Compounds 1 E-value 10.7432
Click to view 3D structure	CD44 antigen	P15379	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.208 Low confidence Statistical Significance 0.0014 Supporting Reference Compounds 1 E-value 10.7432
Click to view 3D structure	Cytidine deaminase	P56389	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.227 Low confidence Statistical Significance 0.0055 Supporting Reference Compounds 5 E-value 43.2063
Click to view 3D structure	N-acetyllactosaminide alpha-1,3-galactosyltransferase	P50127	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.202 Low confidence Statistical Significance 0.0041 Supporting Reference Compounds 1 E-value 31.6068
Click to view 3D structure	Asialoglycoprotein receptor 1	P34927	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.202 Low confidence Statistical Significance 0.007 Supporting Reference Compounds 1 E-value 54.6502
Click to view 3D structure	Sodium/glucose cotransporter 2	P31639	Humans	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.211 Low confidence Statistical Significance 0.0099 Supporting Reference Compounds 17 E-value 77.3821
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.225 Low confidence Statistical Significance 0.5783 Supporting Reference Compounds 472 E-value 4501.71
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.225 Low confidence Statistical Significance 0.3424 Supporting Reference Compounds 193 E-value 2665.71
Click to view 3D structure	Ribonuclease pancreatic	P61823	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.2 Low confidence Statistical Significance 0.0048 Supporting Reference Compounds 1 E-value 37.7569