ChemFOnt: Showing chemical card for 12-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-11,13,19,22-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylic acid (CFc000130403)

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

CFc000130403

Molecule Identification

Common Name

Definition

12-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-11,13,19,22-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-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 pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on 12-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-11,13,19,22-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-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
12-[(6-Carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-11,13,19,22-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,5,17,20-tetraoxatetracyclo[16.3.1.0,.0,]docosa-10,12,14-triene-8-carboxylate	Generator
12-[(6-Carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-11,13,19,22-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylate	Generator

Chemical Formula

C₂₆H₂₈O₂₁

Average Molecular Weight

676.489

Monoisotopic Molecular Weight

676.112307922

IUPAC Name

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

Traditional Name

12-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-11,13,19,22-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-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(OC4OC(C(O)C(O)C4O)C(O)=O)C(O)=C3C3C(CC(=O)OC3C(=O)OC1C2O)C(O)=O

InChI Identifier

InChI=1S/C26H28O21/c27-3-7-17-15(34)20(25(41)42-7)45-23(39)5-1-6(28)16(46-26-14(33)12(31)13(32)19(47-26)22(37)38)11(30)9(5)10-4(21(35)36)2-8(29)43-18(10)24(40)44-17/h1,4,7,10,12-15,17-20,25-28,30-34,41H,2-3H2,(H,35,36)(H,37,38)

InChI Key

GZUMSFWRRNPZJX-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Gallic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Delta valerolactone
1-hydroxy-4-unsubstituted benzenoid
Delta_valerolactone
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Hydroxy acid
Oxane
Monosaccharide
Carboxylic acid ester
Secondary alcohol
Hemiacetal
Lactone
Polyol
Acetal
Organoheterocyclic compound
Carboxylic acid
Oxacycle
Primary alcohol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149994)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	49.1 g/L	ALOGPS
logP	-0.56	ALOGPS
logP	-3.8	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	2.58	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	343.03 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.7 m³·mol⁻¹	ChemAxon
Polarizability	58.27 Å³	ChemAxon
Number of Rings	5	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

HMDB0149994

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 12-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-11,13,19,22-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylic acid (CFc000130403)

MOL for CFc000130403 (12-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-11,13,19,22-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylic acid)

3D MOL for CFc000130403 (12-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-11,13,19,22-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylic acid)

3D SDF for CFc000130403 (12-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-11,13,19,22-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylic acid)

3D-SDF for CFc000130403 (12-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-11,13,19,22-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylic acid)

PDB for CFc000130403 (12-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-11,13,19,22-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylic acid)

3D PDB for CFc000130403 (12-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-11,13,19,22-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylic acid)

SMILES for CFc000130403 (12-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-11,13,19,22-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylic acid)

INCHI for CFc000130403 (12-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-11,13,19,22-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylic acid)

Structure for CFc000130403 (12-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-11,13,19,22-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylic acid)

3D Structure for CFc000130403 (12-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-11,13,19,22-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylic acid)