ChemFOnt: Showing chemical card for 6-[(3,5-dihydroxy-2-{[(1E)-3-hydroxy-3-methyl-1-[(sulfooxy)imino]pentyl]sulfanyl}-6-(hydroxymethyl)oxan-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000149879)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:32:06 UTC

Chemfont ID

CFc000149879

Molecule Identification

Common Name

6-[(3,5-dihydroxy-2-{[(1E)-3-hydroxy-3-methyl-1-[(sulfooxy)imino]pentyl]sulfanyl}-6-(hydroxymethyl)oxan-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-[(3,5-dihydroxy-2-{[(1E)-3-hydroxy-3-methyl-1-[(sulfooxy)imino]pentyl]sulfanyl}-6-(hydroxymethyl)oxan-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Based on a literature review very few articles have been published on 6-[(3,5-dihydroxy-2-{[(1E)-3-hydroxy-3-methyl-1-[(sulfooxy)imino]pentyl]sulfanyl}-6-(hydroxymethyl)oxan-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[(3,5-Dihydroxy-2-{[(1E)-3-hydroxy-3-methyl-1-[(sulfooxy)imino]pentyl]sulfanyl}-6-(hydroxymethyl)oxan-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-[(3,5-Dihydroxy-2-{[(1E)-3-hydroxy-3-methyl-1-[(sulphooxy)imino]pentyl]sulphanyl}-6-(hydroxymethyl)oxan-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-[(3,5-Dihydroxy-2-{[(1E)-3-hydroxy-3-methyl-1-[(sulphooxy)imino]pentyl]sulphanyl}-6-(hydroxymethyl)oxan-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	Generator

Chemical Formula

C₁₈H₃₁NO₁₆S₂

Average Molecular Weight

581.56

Monoisotopic Molecular Weight

581.10842627

IUPAC Name

6-[(3,5-dihydroxy-2-{[(1E)-3-hydroxy-3-methyl-1-[(sulfooxy)imino]pentyl]sulfanyl}-6-(hydroxymethyl)oxan-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(3,5-dihydroxy-2-{[(1E)-3-hydroxy-3-methyl-1-[(sulfooxy)imino]pentyl]sulfanyl}-6-(hydroxymethyl)oxan-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCC(C)(O)C\C(SC1OC(CO)C(O)C(OC2OC(C(O)C(O)C2O)C(O)=O)C1O)=N/OS(O)(=O)=O

InChI Identifier

InChI=1S/C18H31NO16S2/c1-3-18(2,28)4-7(19-35-37(29,30)31)36-17-12(25)13(8(21)6(5-20)32-17)33-16-11(24)9(22)10(23)14(34-16)15(26)27/h6,8-14,16-17,20-25,28H,3-5H2,1-2H3,(H,26,27)(H,29,30,31)/b19-7+

InChI Key

VDOWHJWDKBYJQV-FBCYGCLPSA-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
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
S-glycosyl compound
Beta-hydroxy acid
Pyran
Hydroxy acid
Oxane
Tertiary alcohol
Monothioacetal
Organic sulfuric acid or derivatives
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Carboxylic acid derivative
Carboxylic acid
Acetal
Monocarboxylic acid or derivatives
Polyol
Alcohol
Organic nitrogen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Organosulfur compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	39.3 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-5	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	282.56 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	117.69 m³·mol⁻¹	ChemAxon
Polarizability	54.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0169471

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-[(3,5-dihydroxy-2-{[(1E)-3-hydroxy-3-methyl-1-[(sulfooxy)imino]pentyl]sulfanyl}-6-(hydroxymethyl)oxan-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000149879)

MOL for CFc000149879 (6-[(3,5-dihydroxy-2-{[(1E)-3-hydroxy-3-methyl-1-[(sulfooxy)imino]pentyl]sulfanyl}-6-(hydroxymethyl)oxan-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000149879 (6-[(3,5-dihydroxy-2-{[(1E)-3-hydroxy-3-methyl-1-[(sulfooxy)imino]pentyl]sulfanyl}-6-(hydroxymethyl)oxan-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000149879 (6-[(3,5-dihydroxy-2-{[(1E)-3-hydroxy-3-methyl-1-[(sulfooxy)imino]pentyl]sulfanyl}-6-(hydroxymethyl)oxan-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000149879 (6-[(3,5-dihydroxy-2-{[(1E)-3-hydroxy-3-methyl-1-[(sulfooxy)imino]pentyl]sulfanyl}-6-(hydroxymethyl)oxan-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000149879 (6-[(3,5-dihydroxy-2-{[(1E)-3-hydroxy-3-methyl-1-[(sulfooxy)imino]pentyl]sulfanyl}-6-(hydroxymethyl)oxan-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000149879 (6-[(3,5-dihydroxy-2-{[(1E)-3-hydroxy-3-methyl-1-[(sulfooxy)imino]pentyl]sulfanyl}-6-(hydroxymethyl)oxan-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000149879 (6-[(3,5-dihydroxy-2-{[(1E)-3-hydroxy-3-methyl-1-[(sulfooxy)imino]pentyl]sulfanyl}-6-(hydroxymethyl)oxan-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000149879 (6-[(3,5-dihydroxy-2-{[(1E)-3-hydroxy-3-methyl-1-[(sulfooxy)imino]pentyl]sulfanyl}-6-(hydroxymethyl)oxan-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000149879 (6-[(3,5-dihydroxy-2-{[(1E)-3-hydroxy-3-methyl-1-[(sulfooxy)imino]pentyl]sulfanyl}-6-(hydroxymethyl)oxan-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000149879 (6-[(3,5-dihydroxy-2-{[(1E)-3-hydroxy-3-methyl-1-[(sulfooxy)imino]pentyl]sulfanyl}-6-(hydroxymethyl)oxan-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)