ChemFOnt: Showing chemical card for {[(E)-[3-hydroxy-3-methyl-1-({3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}sulfanyl)pentylidene]amino]oxy}sulfonic acid (CFc000149883)

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

CFc000149883

Molecule Identification

Common Name

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

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[(e)-[3-hydroxy-3-methyl-1-({3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}sulfanyl)pentylidene]amino]oxy}sulfonate	Generator
{[(e)-[3-hydroxy-3-methyl-1-({3,4,5-trihydroxy-6-[(sulphooxy)methyl]oxan-2-yl}sulphanyl)pentylidene]amino]oxy}sulphonate	Generator
{[(e)-[3-hydroxy-3-methyl-1-({3,4,5-trihydroxy-6-[(sulphooxy)methyl]oxan-2-yl}sulphanyl)pentylidene]amino]oxy}sulphonic acid	Generator

Chemical Formula

C₁₂H₂₃NO₁₃S₃

Average Molecular Weight

485.49

Monoisotopic Molecular Weight

485.033153327

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCC(C)(O)C\C(SC1OC(COS(O)(=O)=O)C(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)27-11-10(16)9(15)8(14)6(25-11)5-24-28(18,19)20/h6,8-11,14-17H,3-5H2,1-2H3,(H,18,19,20)(H,21,22,23)/b13-7+

InChI Key

BWVPSDNTWYIPFC-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
Monosaccharide sulfate
Oxane
Sulfuric acid monoester
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Monothioacetal
Organic sulfuric acid or derivatives
Tertiary alcohol
Secondary alcohol
Polyol
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic oxide
Alcohol
Organic nitrogen compound
Organopnictogen 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	5.02 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	43.63 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

HMDB0169475

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 {[(E)-[3-hydroxy-3-methyl-1-({3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}sulfanyl)pentylidene]amino]oxy}sulfonic acid (CFc000149883)

MOL for CFc000149883 ({[(E)-[3-hydroxy-3-methyl-1-({3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}sulfanyl)pentylidene]amino]oxy}sulfonic acid)

3D MOL for CFc000149883 ({[(E)-[3-hydroxy-3-methyl-1-({3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}sulfanyl)pentylidene]amino]oxy}sulfonic acid)

3D SDF for CFc000149883 ({[(E)-[3-hydroxy-3-methyl-1-({3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}sulfanyl)pentylidene]amino]oxy}sulfonic acid)

3D-SDF for CFc000149883 ({[(E)-[3-hydroxy-3-methyl-1-({3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}sulfanyl)pentylidene]amino]oxy}sulfonic acid)

PDB for CFc000149883 ({[(E)-[3-hydroxy-3-methyl-1-({3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}sulfanyl)pentylidene]amino]oxy}sulfonic acid)

3D PDB for CFc000149883 ({[(E)-[3-hydroxy-3-methyl-1-({3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}sulfanyl)pentylidene]amino]oxy}sulfonic acid)

SMILES for CFc000149883 ({[(E)-[3-hydroxy-3-methyl-1-({3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}sulfanyl)pentylidene]amino]oxy}sulfonic acid)

INCHI for CFc000149883 ({[(E)-[3-hydroxy-3-methyl-1-({3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}sulfanyl)pentylidene]amino]oxy}sulfonic acid)

Structure for CFc000149883 ({[(E)-[3-hydroxy-3-methyl-1-({3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}sulfanyl)pentylidene]amino]oxy}sulfonic acid)

3D Structure for CFc000149883 ({[(E)-[3-hydroxy-3-methyl-1-({3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}sulfanyl)pentylidene]amino]oxy}sulfonic acid)