ChemFOnt: Showing chemical card for 11,12,13,19-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-22-(sulfooxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylic acid (CFc000130406)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:59:53 UTC

Chemfont ID

CFc000130406

Molecule Identification

Common Name

11,12,13,19-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-22-(sulfooxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylic acid

Definition

11,12,13,19-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-22-(sulfooxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylic acid belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on 11,12,13,19-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-22-(sulfooxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
11,12,13,19-Tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-22-(sulfooxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0,.0,]docosa-10,12,14-triene-8-carboxylate	Generator
11,12,13,19-Tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-22-(sulphooxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0,.0,]docosa-10,12,14-triene-8-carboxylate	Generator
11,12,13,19-Tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-22-(sulphooxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0,.0,]docosa-10,12,14-triene-8-carboxylic acid	Generator
11,12,13,19-Tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-22-(sulfooxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylate	Generator
11,12,13,19-Tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-22-(sulphooxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylate	Generator
11,12,13,19-Tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-22-(sulphooxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylic acid	Generator

Chemical Formula

C₂₀H₂₀O₁₈S

Average Molecular Weight

580.42

Monoisotopic Molecular Weight

580.037034978

IUPAC Name

11,12,13,19-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-22-(sulfooxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0^{4,9}.0^{10,15}]docosa-10,12,14-triene-8-carboxylic acid

Traditional Name

11,12,13,19-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-22-(sulfooxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0^{4,9}.0^{10,15}]docosa-10,12,14-triene-8-carboxylic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3C(CC(=O)OC3C(=O)OC1C2OS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C20H20O18S/c21-3-7-13-15(38-39(31,32)33)16(20(30)34-7)37-18(28)5-1-6(22)11(24)12(25)9(5)10-4(17(26)27)2-8(23)35-14(10)19(29)36-13/h1,4,7,10,13-16,20-22,24-25,30H,2-3H2,(H,26,27)(H,31,32,33)

InChI Key

KKHXWWRNUZXFFY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Gallic acid or derivatives
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Delta valerolactone
Delta_valerolactone
Monosaccharide
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Organic sulfuric acid or derivatives
Carboxylic acid ester
Hemiacetal
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Polyol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149997)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	34.7 g/L	ALOGPS
logP	-0.14	ALOGPS
logP	-3.8	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	290.18 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	113.68 m³·mol⁻¹	ChemAxon
Polarizability	48.67 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	No	ChemAxon

External Links

HMDB ID

HMDB0149997

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 11,12,13,19-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-22-(sulfooxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylic acid (CFc000130406)

MOL for CFc000130406 (11,12,13,19-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-22-(sulfooxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylic acid)

3D MOL for CFc000130406 (11,12,13,19-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-22-(sulfooxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylic acid)

3D SDF for CFc000130406 (11,12,13,19-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-22-(sulfooxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylic acid)

3D-SDF for CFc000130406 (11,12,13,19-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-22-(sulfooxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylic acid)

PDB for CFc000130406 (11,12,13,19-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-22-(sulfooxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylic acid)

3D PDB for CFc000130406 (11,12,13,19-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-22-(sulfooxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylic acid)

SMILES for CFc000130406 (11,12,13,19-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-22-(sulfooxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylic acid)

INCHI for CFc000130406 (11,12,13,19-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-22-(sulfooxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylic acid)

Structure for CFc000130406 (11,12,13,19-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-22-(sulfooxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylic acid)

3D Structure for CFc000130406 (11,12,13,19-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-22-(sulfooxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylic acid)