ChemFOnt: Showing chemical card for (4,5-dihydroxy-6-{[(1E)-3-hydroxy-3-methyl-1-[(sulfooxy)imino]pentyl]sulfanyl}-2-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid (CFc000149886)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:32:07 UTC

Chemfont ID

CFc000149886

Molecule Identification

Common Name

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

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₁₂H₂₃NO₁₃S₃

Average Molecular Weight

485.49

Monoisotopic Molecular Weight

485.033153327

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H23NO13S3/c1-3-12(2,17)4-7(13-26-29(21,22)23)27-11-9(16)8(15)10(6(5-14)24-11)25-28(18,19)20/h6,8-11,14-17H,3-5H2,1-2H3,(H,18,19,20)(H,21,22,23)/b13-7+

InChI Key

HMQAIVQQXBAMMU-NTUHNPAUSA-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
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Monothioacetal
Organic sulfuric acid or derivatives
Tertiary alcohol
Secondary alcohol
Oxacycle
Sulfenyl compound
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organopnictogen compound
Organosulfur compound
Organonitrogen compound
Alcohol
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	5.22 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-5.3	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	229.71 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	95.4 m³·mol⁻¹	ChemAxon
Polarizability	43.26 Å³	ChemAxon
Number of Rings	1	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

HMDB0169478

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 (4,5-dihydroxy-6-{[(1E)-3-hydroxy-3-methyl-1-[(sulfooxy)imino]pentyl]sulfanyl}-2-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid (CFc000149886)

MOL for CFc000149886 ((4,5-dihydroxy-6-{[(1E)-3-hydroxy-3-methyl-1-[(sulfooxy)imino]pentyl]sulfanyl}-2-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid)

3D MOL for CFc000149886 ((4,5-dihydroxy-6-{[(1E)-3-hydroxy-3-methyl-1-[(sulfooxy)imino]pentyl]sulfanyl}-2-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid)

3D SDF for CFc000149886 ((4,5-dihydroxy-6-{[(1E)-3-hydroxy-3-methyl-1-[(sulfooxy)imino]pentyl]sulfanyl}-2-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid)

3D-SDF for CFc000149886 ((4,5-dihydroxy-6-{[(1E)-3-hydroxy-3-methyl-1-[(sulfooxy)imino]pentyl]sulfanyl}-2-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid)

PDB for CFc000149886 ((4,5-dihydroxy-6-{[(1E)-3-hydroxy-3-methyl-1-[(sulfooxy)imino]pentyl]sulfanyl}-2-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid)

3D PDB for CFc000149886 ((4,5-dihydroxy-6-{[(1E)-3-hydroxy-3-methyl-1-[(sulfooxy)imino]pentyl]sulfanyl}-2-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid)

SMILES for CFc000149886 ((4,5-dihydroxy-6-{[(1E)-3-hydroxy-3-methyl-1-[(sulfooxy)imino]pentyl]sulfanyl}-2-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid)

INCHI for CFc000149886 ((4,5-dihydroxy-6-{[(1E)-3-hydroxy-3-methyl-1-[(sulfooxy)imino]pentyl]sulfanyl}-2-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid)

Structure for CFc000149886 ((4,5-dihydroxy-6-{[(1E)-3-hydroxy-3-methyl-1-[(sulfooxy)imino]pentyl]sulfanyl}-2-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid)

3D Structure for CFc000149886 ((4,5-dihydroxy-6-{[(1E)-3-hydroxy-3-methyl-1-[(sulfooxy)imino]pentyl]sulfanyl}-2-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid)