ChemFOnt: Showing chemical card for 2-{7,8,9,12,13,14,17,18,19,25-decahydroxy-4,22,27-trioxo-24-[(sulfooxy)methyl]-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl}-3,4,5-trihydroxybenzoic acid (CFc000115091)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:36:31 UTC

Chemfont ID

CFc000115091

Molecule Identification

Common Name

Definition

2-{7,8,9,12,13,14,17,18,19,25-decahydroxy-4,22,27-trioxo-24-[(sulfooxy)methyl]-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl}-3,4,5-trihydroxybenzoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-[7,8,9,12,13,14,17,18,19,25-decahydroxy-24-(hydroxymethyl)-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl]-3,4,5-trihydroxybenzoic acid. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-primary-alcohol reaction. This sulfation-of-primary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{7,8,9,12,13,14,17,18,19,25-decahydroxy-4,22,27-trioxo-24-[(sulfooxy)methyl]-3,23,26-trioxahexacyclo[13.10.3.1,.0,.0,.0,]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl}-3,4,5-trihydroxybenzoate	Generator
2-{7,8,9,12,13,14,17,18,19,25-decahydroxy-4,22,27-trioxo-24-[(sulphooxy)methyl]-3,23,26-trioxahexacyclo[13.10.3.1,.0,.0,.0,]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl}-3,4,5-trihydroxybenzoate	Generator
2-{7,8,9,12,13,14,17,18,19,25-decahydroxy-4,22,27-trioxo-24-[(sulphooxy)methyl]-3,23,26-trioxahexacyclo[13.10.3.1,.0,.0,.0,]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl}-3,4,5-trihydroxybenzoic acid	Generator
2-{7,8,9,12,13,14,17,18,19,25-decahydroxy-4,22,27-trioxo-24-[(sulfooxy)methyl]-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl}-3,4,5-trihydroxybenzoate	Generator
2-{7,8,9,12,13,14,17,18,19,25-decahydroxy-4,22,27-trioxo-24-[(sulphooxy)methyl]-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl}-3,4,5-trihydroxybenzoate	Generator
2-{7,8,9,12,13,14,17,18,19,25-decahydroxy-4,22,27-trioxo-24-[(sulphooxy)methyl]-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl}-3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₃₄H₂₄O₂₅S

Average Molecular Weight

864.6

Monoisotopic Molecular Weight

864.032737447

IUPAC Name

2-{7,8,9,12,13,14,17,18,19,25-decahydroxy-4,22,27-trioxo-24-[(sulfooxy)methyl]-3,23,26-trioxahexacyclo[13.10.3.1^{2,6}.0^{5,10}.0^{11,28}.0^{16,21}]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl}-3,4,5-trihydroxybenzoic acid

Traditional Name

CAS Registry Number

None

SMILES

OC1C(COS(O)(=O)=O)OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C3C(=C(O)C(O)=C2O)C2=C4C(=O)OC(C(C5=C(O)C(O)=C(O)C=C5C(O)=O)C4=C(O)C(O)=C2O)C1OC3=O

InChI Identifier

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

InChI Key

GIBDNINSSXPWNZ-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
Tetracarboxylic acid or derivatives
Gallic acid
Gallic acid or derivatives
Benzopyran
Isochromane
2-benzopyran
Hydroxybenzoic acid
Benzenetriol
Benzoic acid or derivatives
Benzoic acid
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0134682)

Plant

Plant (HMDB: HMDB0134682)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	18.1 g/L	ALOGPS
logP	2.13	ALOGPS
logP	0.8	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	442.79 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	188.63 m³·mol⁻¹	ChemAxon
Polarizability	74.62 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

HMDB0134682

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB091683

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

131838389

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-{7,8,9,12,13,14,17,18,19,25-decahydroxy-4,22,27-trioxo-24-[(sulfooxy)methyl]-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl}-3,4,5-trihydroxybenzoic acid (CFc000115091)

MOL for CFc000115091 (2-{7,8,9,12,13,14,17,18,19,25-decahydroxy-4,22,27-trioxo-24-[(sulfooxy)methyl]-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl}-3,4,5-trihydroxybenzoic acid)

3D MOL for CFc000115091 (2-{7,8,9,12,13,14,17,18,19,25-decahydroxy-4,22,27-trioxo-24-[(sulfooxy)methyl]-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl}-3,4,5-trihydroxybenzoic acid)

3D SDF for CFc000115091 (2-{7,8,9,12,13,14,17,18,19,25-decahydroxy-4,22,27-trioxo-24-[(sulfooxy)methyl]-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl}-3,4,5-trihydroxybenzoic acid)

3D-SDF for CFc000115091 (2-{7,8,9,12,13,14,17,18,19,25-decahydroxy-4,22,27-trioxo-24-[(sulfooxy)methyl]-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl}-3,4,5-trihydroxybenzoic acid)

PDB for CFc000115091 (2-{7,8,9,12,13,14,17,18,19,25-decahydroxy-4,22,27-trioxo-24-[(sulfooxy)methyl]-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl}-3,4,5-trihydroxybenzoic acid)

3D PDB for CFc000115091 (2-{7,8,9,12,13,14,17,18,19,25-decahydroxy-4,22,27-trioxo-24-[(sulfooxy)methyl]-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl}-3,4,5-trihydroxybenzoic acid)

SMILES for CFc000115091 (2-{7,8,9,12,13,14,17,18,19,25-decahydroxy-4,22,27-trioxo-24-[(sulfooxy)methyl]-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl}-3,4,5-trihydroxybenzoic acid)

INCHI for CFc000115091 (2-{7,8,9,12,13,14,17,18,19,25-decahydroxy-4,22,27-trioxo-24-[(sulfooxy)methyl]-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl}-3,4,5-trihydroxybenzoic acid)

Structure for CFc000115091 (2-{7,8,9,12,13,14,17,18,19,25-decahydroxy-4,22,27-trioxo-24-[(sulfooxy)methyl]-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl}-3,4,5-trihydroxybenzoic acid)

3D Structure for CFc000115091 (2-{7,8,9,12,13,14,17,18,19,25-decahydroxy-4,22,27-trioxo-24-[(sulfooxy)methyl]-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl}-3,4,5-trihydroxybenzoic acid)