ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-({6-sulfo-1-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-2-yl}oxy)oxane-2-carboxylic acid (CFc000149473)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:31:19 UTC

Chemfont ID

CFc000149473

Molecule Identification

Common Name

3,4,5-trihydroxy-6-({6-sulfo-1-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-2-yl}oxy)oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-({6-sulfo-1-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-2-yl}oxy)oxane-2-carboxylic acid belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-({6-sulfo-1-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-2-yl}oxy)oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-({6-sulfO-1-[(e)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-2-yl}oxy)oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-({6-sulphO-1-[(e)-2-(4-sulphophenyl)diazen-1-yl]naphthalen-2-yl}oxy)oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-({6-sulphO-1-[(e)-2-(4-sulphophenyl)diazen-1-yl]naphthalen-2-yl}oxy)oxane-2-carboxylic acid	Generator

Chemical Formula

C₂₂H₂₀N₂O₁₃S₂

Average Molecular Weight

584.52

Monoisotopic Molecular Weight

584.04068106

IUPAC Name

3,4,5-trihydroxy-6-({6-sulfo-1-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-2-yl}oxy)oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-({6-sulfo-1-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-2-yl}oxy)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(OC2=C(\N=N\C3=CC=C(C=C3)S(O)(=O)=O)C3=CC=C(C=C3C=C2)S(O)(=O)=O)OC(C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C22H20N2O13S2/c25-17-18(26)20(21(28)29)37-22(19(17)27)36-15-8-1-10-9-13(39(33,34)35)6-7-14(10)16(15)24-23-11-2-4-12(5-3-11)38(30,31)32/h1-9,17-20,22,25-27H,(H,28,29)(H,30,31,32)(H,33,34,35)/b24-23+

InChI Key

VDHDETAGSIWDKM-WCWDXBQESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
1-o-glucuronide
O-glucuronide
2-naphthalene sulfonate
Naphthalene sulfonic acid or derivatives
2-naphthalene sulfonic acid or derivatives
Naphthalene sulfonate
Glucuronic acid or derivatives
O-glycosyl compound
Naphthalene
Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Beta-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Monosaccharide
Oxane
Pyran
Benzenoid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Secondary alcohol
Azo compound
Polyol
Acetal
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Alcohol
Hydrocarbon derivative
Organonitrogen compound
Organosulfur compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.35 g/L	ALOGPS
logP	-0.62	ALOGPS
logP	-2.7	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	-0.68	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	249.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	132.06 m³·mol⁻¹	ChemAxon
Polarizability	54.2 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0169065

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 3,4,5-trihydroxy-6-({6-sulfo-1-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-2-yl}oxy)oxane-2-carboxylic acid (CFc000149473)

MOL for CFc000149473 (3,4,5-trihydroxy-6-({6-sulfo-1-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-2-yl}oxy)oxane-2-carboxylic acid)

3D MOL for CFc000149473 (3,4,5-trihydroxy-6-({6-sulfo-1-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-2-yl}oxy)oxane-2-carboxylic acid)

3D SDF for CFc000149473 (3,4,5-trihydroxy-6-({6-sulfo-1-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-2-yl}oxy)oxane-2-carboxylic acid)

3D-SDF for CFc000149473 (3,4,5-trihydroxy-6-({6-sulfo-1-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-2-yl}oxy)oxane-2-carboxylic acid)

PDB for CFc000149473 (3,4,5-trihydroxy-6-({6-sulfo-1-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-2-yl}oxy)oxane-2-carboxylic acid)

3D PDB for CFc000149473 (3,4,5-trihydroxy-6-({6-sulfo-1-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-2-yl}oxy)oxane-2-carboxylic acid)

SMILES for CFc000149473 (3,4,5-trihydroxy-6-({6-sulfo-1-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-2-yl}oxy)oxane-2-carboxylic acid)

INCHI for CFc000149473 (3,4,5-trihydroxy-6-({6-sulfo-1-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-2-yl}oxy)oxane-2-carboxylic acid)

Structure for CFc000149473 (3,4,5-trihydroxy-6-({6-sulfo-1-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-2-yl}oxy)oxane-2-carboxylic acid)

3D Structure for CFc000149473 (3,4,5-trihydroxy-6-({6-sulfo-1-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-2-yl}oxy)oxane-2-carboxylic acid)