ChemFOnt: Showing chemical card for {2,6-dihydroxy-4-[({4,5,6,14,15,22,23,29,30-nonahydroxy-9,19,26-trioxo-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(29),3,5,7,20,22,24(32),27,30-nonaen-16-yl}oxy)carbonyl]phenyl}oxidanesulfonic acid (CFc000128774)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:57:23 UTC

Chemfont ID

CFc000128774

Molecule Identification

Common Name

Definition

{2,6-dihydroxy-4-[({4,5,6,14,15,22,23,29,30-nonahydroxy-9,19,26-trioxo-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(29),3,5,7,20,22,24(32),27,30-nonaen-16-yl}oxy)carbonyl]phenyl}oxidanesulfonic acid belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Based on a literature review very few articles have been published on {2,6-dihydroxy-4-[({4,5,6,14,15,22,23,29,30-nonahydroxy-9,19,26-trioxo-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(29),3,5,7,20,22,24(32),27,30-nonaen-16-yl}oxy)carbonyl]phenyl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{2,6-dihydroxy-4-[({4,5,6,14,15,22,23,29,30-nonahydroxy-9,19,26-trioxo-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0,.0,.0,.0,]dotriaconta-1(29),3,5,7,20,22,24(32),27,30-nonaen-16-yl}oxy)carbonyl]phenyl}oxidanesulfonate	Generator
{2,6-dihydroxy-4-[({4,5,6,14,15,22,23,29,30-nonahydroxy-9,19,26-trioxo-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0,.0,.0,.0,]dotriaconta-1(29),3,5,7,20,22,24(32),27,30-nonaen-16-yl}oxy)carbonyl]phenyl}oxidanesulphonate	Generator
{2,6-dihydroxy-4-[({4,5,6,14,15,22,23,29,30-nonahydroxy-9,19,26-trioxo-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0,.0,.0,.0,]dotriaconta-1(29),3,5,7,20,22,24(32),27,30-nonaen-16-yl}oxy)carbonyl]phenyl}oxidanesulphonic acid	Generator
{2,6-dihydroxy-4-[({4,5,6,14,15,22,23,29,30-nonahydroxy-9,19,26-trioxo-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(29),3,5,7,20,22,24(32),27,30-nonaen-16-yl}oxy)carbonyl]phenyl}oxidanesulfonate	Generator
{2,6-dihydroxy-4-[({4,5,6,14,15,22,23,29,30-nonahydroxy-9,19,26-trioxo-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(29),3,5,7,20,22,24(32),27,30-nonaen-16-yl}oxy)carbonyl]phenyl}oxidanesulphonate	Generator
{2,6-dihydroxy-4-[({4,5,6,14,15,22,23,29,30-nonahydroxy-9,19,26-trioxo-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(29),3,5,7,20,22,24(32),27,30-nonaen-16-yl}oxy)carbonyl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₃₄H₂₄O₂₅S

Average Molecular Weight

864.6

Monoisotopic Molecular Weight

864.032737447

IUPAC Name

{2,6-dihydroxy-4-[({4,5,6,14,15,22,23,29,30-nonahydroxy-9,19,26-trioxo-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0^{3,8}.0^{12,17}.0^{24,32}.0^{27,31}]dotriaconta-1(29),3,5,7,20,22,24(32),27,30-nonaen-16-yl}oxy)carbonyl]phenyl}oxidanesulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=C(O)C=C4C(=O)OC5=C(C(=CC(O)=C5O)C(=O)OC2C(OC(=O)C2=CC(O)=C(OS(O)(=O)=O)C(O)=C2)C1O)C4=C3O

InChI Identifier

InChI=1S/C34H24O25S/c35-11-5-10-24(22(43)19(11)40)55-26-15(39)4-8-17(21(26)42)18-9(3-12(36)20(41)28(18)57-32(8)47)33(48)56-27-16(6-53-31(10)46)54-34(49)23(44)29(27)58-30(45)7-1-13(37)25(14(38)2-7)59-60(50,51)52/h1-5,16,23,27,29,34-44,49H,6H2,(H,50,51,52)

InChI Key

SUTLJNJEGQAMFB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Macrolide
7,8-dihydroxycoumarin
Gallic acid or derivatives
Phenylsulfate
Isocoumarin
Dihydroxybenzoic acid
M-hydroxybenzoic acid ester
Diaryl ether
Coumarin
2-benzopyran
1-benzopyran
Benzopyran
Benzoate ester
Arylsulfate
Tricarboxylic acid or derivatives
Benzoic acid or derivatives
Resorcinol
Phenoxy compound
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Pyran
Monosaccharide
Oxane
Organic sulfuric acid or derivatives
Heteroaromatic compound
Hemiacetal
Lactone
Secondary alcohol
Carboxylic acid ester
Polyol
Oxacycle
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0148365)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.67 g/L	ALOGPS
logP	2.39	ALOGPS
logP	0.86	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-2.7	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	409.79 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	186.25 m³·mol⁻¹	ChemAxon
Polarizability	74.06 Å³	ChemAxon
Number of Rings	7	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

HMDB0148365

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 {2,6-dihydroxy-4-[({4,5,6,14,15,22,23,29,30-nonahydroxy-9,19,26-trioxo-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(29),3,5,7,20,22,24(32),27,30-nonaen-16-yl}oxy)carbonyl]phenyl}oxidanesulfonic acid (CFc000128774)

MOL for CFc000128774 ({2,6-dihydroxy-4-[({4,5,6,14,15,22,23,29,30-nonahydroxy-9,19,26-trioxo-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(29),3,5,7,20,22,24(32),27,30-nonaen-16-yl}oxy)carbonyl]phenyl}oxidanesulfonic acid)

3D MOL for CFc000128774 ({2,6-dihydroxy-4-[({4,5,6,14,15,22,23,29,30-nonahydroxy-9,19,26-trioxo-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(29),3,5,7,20,22,24(32),27,30-nonaen-16-yl}oxy)carbonyl]phenyl}oxidanesulfonic acid)

3D SDF for CFc000128774 ({2,6-dihydroxy-4-[({4,5,6,14,15,22,23,29,30-nonahydroxy-9,19,26-trioxo-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(29),3,5,7,20,22,24(32),27,30-nonaen-16-yl}oxy)carbonyl]phenyl}oxidanesulfonic acid)

3D-SDF for CFc000128774 ({2,6-dihydroxy-4-[({4,5,6,14,15,22,23,29,30-nonahydroxy-9,19,26-trioxo-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(29),3,5,7,20,22,24(32),27,30-nonaen-16-yl}oxy)carbonyl]phenyl}oxidanesulfonic acid)

PDB for CFc000128774 ({2,6-dihydroxy-4-[({4,5,6,14,15,22,23,29,30-nonahydroxy-9,19,26-trioxo-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(29),3,5,7,20,22,24(32),27,30-nonaen-16-yl}oxy)carbonyl]phenyl}oxidanesulfonic acid)

3D PDB for CFc000128774 ({2,6-dihydroxy-4-[({4,5,6,14,15,22,23,29,30-nonahydroxy-9,19,26-trioxo-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(29),3,5,7,20,22,24(32),27,30-nonaen-16-yl}oxy)carbonyl]phenyl}oxidanesulfonic acid)

SMILES for CFc000128774 ({2,6-dihydroxy-4-[({4,5,6,14,15,22,23,29,30-nonahydroxy-9,19,26-trioxo-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(29),3,5,7,20,22,24(32),27,30-nonaen-16-yl}oxy)carbonyl]phenyl}oxidanesulfonic acid)

INCHI for CFc000128774 ({2,6-dihydroxy-4-[({4,5,6,14,15,22,23,29,30-nonahydroxy-9,19,26-trioxo-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(29),3,5,7,20,22,24(32),27,30-nonaen-16-yl}oxy)carbonyl]phenyl}oxidanesulfonic acid)

Structure for CFc000128774 ({2,6-dihydroxy-4-[({4,5,6,14,15,22,23,29,30-nonahydroxy-9,19,26-trioxo-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(29),3,5,7,20,22,24(32),27,30-nonaen-16-yl}oxy)carbonyl]phenyl}oxidanesulfonic acid)

3D Structure for CFc000128774 ({2,6-dihydroxy-4-[({4,5,6,14,15,22,23,29,30-nonahydroxy-9,19,26-trioxo-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(29),3,5,7,20,22,24(32),27,30-nonaen-16-yl}oxy)carbonyl]phenyl}oxidanesulfonic acid)