ChemFOnt: Showing chemical card for 19-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxybenzoyloxy}-11,12,13,22-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 (CFc000130398)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:59:52 UTC

Chemfont ID

CFc000130398

Molecule Identification

Common Name

Definition

19-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxybenzoyloxy}-11,12,13,22-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 hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. Based on a literature review very few articles have been published on 19-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxybenzoyloxy}-11,12,13,22-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
19-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxybenzoyloxy}-11,12,13,22-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
19-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxybenzoyloxy}-11,12,13,22-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

C₃₃H₃₂O₂₅

Average Molecular Weight

828.594

Monoisotopic Molecular Weight

828.12326653

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC1OC(OC(=O)C2=CC(O)=C(OC3OC(C(O)C(O)C3O)C(O)=O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3C(CC(=O)OC3C(=O)OC1C2O)C(O)=O

InChI Identifier

InChI=1S/C33H32O25/c34-5-12-23-21(44)26(55-30(50)8-3-9(35)16(39)17(40)14(8)15-7(27(45)46)4-13(38)53-24(15)31(51)54-23)33(52-12)58-29(49)6-1-10(36)22(11(37)2-6)56-32-20(43)18(41)19(42)25(57-32)28(47)48/h1-3,7,12,15,18-21,23-26,32-37,39-44H,4-5H2,(H,45,46)(H,47,48)

InChI Key

QKUVZECEVZFPBR-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Tannin
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Gallic acid or derivatives
M-hydroxybenzoic acid ester
Glycosyl compound
O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Resorcinol
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Delta valerolactone
Delta_valerolactone
Phenol
Oxane
Pyran
Monocyclic benzene moiety
Hydroxy acid
Monosaccharide
Benzenoid
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Polyol
Acetal
Hydrocarbon derivative
Organic oxide
Primary alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149989)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	11.9 g/L	ALOGPS
logP	0.94	ALOGPS
logP	-2.2	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.59	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	409.79 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	171.46 m³·mol⁻¹	ChemAxon
Polarizability	73.98 Å³	ChemAxon
Number of Rings	6	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

HMDB0149989

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 19-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxybenzoyloxy}-11,12,13,22-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 (CFc000130398)

MOL for CFc000130398 (19-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxybenzoyloxy}-11,12,13,22-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 CFc000130398 (19-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxybenzoyloxy}-11,12,13,22-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 CFc000130398 (19-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxybenzoyloxy}-11,12,13,22-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 CFc000130398 (19-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxybenzoyloxy}-11,12,13,22-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 CFc000130398 (19-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxybenzoyloxy}-11,12,13,22-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 CFc000130398 (19-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxybenzoyloxy}-11,12,13,22-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 CFc000130398 (19-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxybenzoyloxy}-11,12,13,22-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 CFc000130398 (19-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxybenzoyloxy}-11,12,13,22-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 CFc000130398 (19-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxybenzoyloxy}-11,12,13,22-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 CFc000130398 (19-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxybenzoyloxy}-11,12,13,22-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)