ChemFOnt: Showing chemical card for Lignosulfonic acid (CFc000227015)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:44 UTC

Chemfont ID

CFc000227015

Molecule Identification

Common Name

Lignosulfonic acid

Definition

3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfopropyl)phenoxy]propane-1-sulfonic acid belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. Based on a literature review very few articles have been published on 3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfopropyl)phenoxy]propane-1-sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(2-Hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfopropyl)phenoxy]propane-1-sulfonate	Generator
3-(2-Hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulphopropyl)phenoxy]propane-1-sulphonate	Generator
3-(2-Hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulphopropyl)phenoxy]propane-1-sulphonic acid	Generator
Lignosulfuric acid	MeSH
Lignosulfonates	MeSH
AHR 2438b	MeSH
Lignosulfuric acid, sodium salt	MeSH

Chemical Formula

C₂₀H₂₆O₁₀S₂

Average Molecular Weight

490.54

Monoisotopic Molecular Weight

490.096739385

IUPAC Name

3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfopropyl)phenoxy]propane-1-sulfonic acid

Traditional Name

3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfopropyl)phenoxy]propane-1-sulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=CC(CC(CS(O)(=O)=O)OC2=C(OC)C=C(CCCS(O)(=O)=O)C=C2)=C1O

InChI Identifier

InChI=1S/C20H26O10S2/c1-28-18-7-3-6-15(20(18)21)12-16(13-32(25,26)27)30-17-9-8-14(11-19(17)29-2)5-4-10-31(22,23)24/h3,6-9,11,16,21H,4-5,10,12-13H2,1-2H3,(H,22,23,24)(H,25,26,27)

InChI Key

FOGYNLXERPKEGN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Lignans, neolignans and related compounds

Alternative Parents

Substituents

Neolignan skeleton
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Organic sulfonic acid or derivatives
Sulfonyl
Alkanesulfonic acid
Organosulfonic acid or derivatives
Organosulfonic acid
Ether
Organosulfur compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	-0.86	ALOGPS
logP	1.97	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	156.66 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	115.72 m³·mol⁻¹	ChemAxon
Polarizability	47 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0247479

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23108

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24712

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Lignosulfonic acid (CFc000227015)

MOL for CFc000227015 (Lignosulfonic acid)

3D MOL for CFc000227015 (Lignosulfonic acid)

3D SDF for CFc000227015 (Lignosulfonic acid)

3D-SDF for CFc000227015 (Lignosulfonic acid)

PDB for CFc000227015 (Lignosulfonic acid)

3D PDB for CFc000227015 (Lignosulfonic acid)

SMILES for CFc000227015 (Lignosulfonic acid)

INCHI for CFc000227015 (Lignosulfonic acid)

Structure for CFc000227015 (Lignosulfonic acid)

3D Structure for CFc000227015 (Lignosulfonic acid)