ChemFOnt: Showing chemical card for (14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl)oxidanesulfonic acid (CFc000110284)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:29:28 UTC

Chemfont ID

CFc000110284

Molecule Identification

Common Name

Definition

(14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl)oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0,]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0,.0,]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl)oxidanesulfonate	Generator
(14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0,]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0,.0,]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl)oxidanesulphonate	Generator
(14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0,]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0,.0,]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl)oxidanesulphonic acid	Generator
(14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl)oxidanesulfonate	Generator
(14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl)oxidanesulphonate	Generator
(14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl)oxidanesulphonic acid	Generator

Chemical Formula

C₃₄H₂₄O₂₅S

Average Molecular Weight

864.6

Monoisotopic Molecular Weight

864.032737447

IUPAC Name

(14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl)oxidanesulfonic acid

Traditional Name

CAS Registry Number

None

SMILES

OC1COC(=O)C2=C(O)C(O)=C(O)C(=C2)C2=C(O)C(O)=C(O)C=C2C(=O)OC1C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C3C(=O)OC1C(OS(O)(=O)=O)C3=C(O)C(O)=C2O

InChI Identifier

InChI=1S/C34H24O25S/c35-9-2-6-12(21(42)19(9)40)5-1-8(18(39)25(46)17(5)38)31(48)55-4-11(37)27(56-32(6)49)29-30-28(59-60(52,53)54)16-15(34(51)58-30)14(23(44)26(47)24(16)45)13-7(33(50)57-29)3-10(36)20(41)22(13)43/h1-3,11,27-30,35-47H,4H2,(H,52,53,54)

InChI Key

GOXMPSWMEMOWGI-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
Tetracarboxylic acid or derivatives
Gallic acid or derivatives
Benzopyran
Isochromane
2-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Sulfuric acid monoester
Sulfate-ester
Benzenoid
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Vinylogous acid
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0129875)

Plant

Plant (HMDB: HMDB0129875)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	15.5 g/L	ALOGPS
logP	2.37	ALOGPS
logP	1.67	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	431.79 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	187.84 m³·mol⁻¹	ChemAxon
Polarizability	73.93 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

HMDB0129875

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB088726

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

131836099

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

MOL for CFc000110284 ((14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl)oxidanesulfonic acid)

3D MOL for CFc000110284 ((14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl)oxidanesulfonic acid)

3D SDF for CFc000110284 ((14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl)oxidanesulfonic acid)

3D-SDF for CFc000110284 ((14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl)oxidanesulfonic acid)

PDB for CFc000110284 ((14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl)oxidanesulfonic acid)

3D PDB for CFc000110284 ((14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl)oxidanesulfonic acid)

SMILES for CFc000110284 ((14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl)oxidanesulfonic acid)

INCHI for CFc000110284 ((14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl)oxidanesulfonic acid)

Structure for CFc000110284 ((14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl)oxidanesulfonic acid)

3D Structure for CFc000110284 ((14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl)oxidanesulfonic acid)