ChemFOnt: Showing chemical card for 2,3,4,7,8,9,15,22,23,28-decahydroxy-14-(hydroxymethyl)-12,27,31,34-tetraoxo-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-20-carboxylic acid (CFc000115096)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:36:32 UTC

Chemfont ID

CFc000115096

Molecule Identification

Common Name

Definition

2,3,4,7,8,9,15,22,23,28-decahydroxy-14-(hydroxymethyl)-12,27,31,34-tetraoxo-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-20-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2,3,4,7,8,9,15,22,23,28-decahydroxy-14-(hydroxymethyl)-12,27,31,34-tetraoxo-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22,28-decaene-20-carboxylic acid. It is generated by abkar1 enzyme via a reduction-of-alpha-beta-unsaturated-compounds-pattern1 reaction. This reduction-of-alpha-beta-unsaturated-compounds-pattern1 occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3,4,7,8,9,15,22,23,28-Decahydroxy-14-(hydroxymethyl)-12,27,31,34-tetraoxo-13,25,32,35-tetraoxaoctacyclo[14.13.3.3,.0,.0,.0,.0,.0,]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-20-carboxylate	Generator
2,3,4,7,8,9,15,22,23,28-Decahydroxy-14-(hydroxymethyl)-12,27,31,34-tetraoxo-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-20-carboxylate	Generator

Chemical Formula

C₃₃H₂₄O₂₁

Average Molecular Weight

756.534

Monoisotopic Molecular Weight

756.081007793

IUPAC Name

2,3,4,7,8,9,15,22,23,28-decahydroxy-14-(hydroxymethyl)-12,27,31,34-tetraoxo-13,25,32,35-tetraoxaoctacyclo[14.13.3.3^{17,26}.0^{5,30}.0^{6,11}.0^{18,26}.0^{19,24}.0^{29,33}]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-20-carboxylic acid

Traditional Name

CAS Registry Number

None

SMILES

OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C3C(C4C(O)C(=O)C56OC7=C(C5C(OC(=O)C46)C(OC3=O)C1O)C(=CC(O)=C7O)C(O)=O)=C(O)C(O)=C2O

InChI Identifier

InChI=1S/C33H24O21/c34-3-8-19(39)27-26-15-10-4(29(46)47)1-7(36)18(38)25(10)54-33(15)16(32(50)52-26)14(23(43)28(33)45)12-13(31(49)53-27)11(21(41)24(44)22(12)42)9-5(30(48)51-8)2-6(35)17(37)20(9)40/h1-2,8,14-16,19,23,26-27,34-44H,3H2,(H,46,47)

InChI Key

FLUSOPPMRHKTPY-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 or derivatives
Dihydroxybenzoic acid
Hydroxybenzoic acid
Coumaran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Delta valerolactone
Delta_valerolactone
Benzenoid
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Ketone
Lactone
Organoheterocyclic compound
Oxacycle
Ether
Carboxylic acid
Carboxylic acid derivative
Polyol
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0134687)

Plant

Plant (HMDB: HMDB0134687)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	53.2 g/L	ALOGPS
logP	1.71	ALOGPS
logP	-0.74	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.71	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	365.03 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	167.24 m³·mol⁻¹	ChemAxon
Polarizability	66.69 Å³	ChemAxon
Number of Rings	8	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

HMDB0134687

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB091688

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

131838394

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,3,4,7,8,9,15,22,23,28-decahydroxy-14-(hydroxymethyl)-12,27,31,34-tetraoxo-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-20-carboxylic acid (CFc000115096)

MOL for CFc000115096 (2,3,4,7,8,9,15,22,23,28-decahydroxy-14-(hydroxymethyl)-12,27,31,34-tetraoxo-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-20-carboxylic acid)

3D MOL for CFc000115096 (2,3,4,7,8,9,15,22,23,28-decahydroxy-14-(hydroxymethyl)-12,27,31,34-tetraoxo-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-20-carboxylic acid)

3D SDF for CFc000115096 (2,3,4,7,8,9,15,22,23,28-decahydroxy-14-(hydroxymethyl)-12,27,31,34-tetraoxo-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-20-carboxylic acid)

3D-SDF for CFc000115096 (2,3,4,7,8,9,15,22,23,28-decahydroxy-14-(hydroxymethyl)-12,27,31,34-tetraoxo-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-20-carboxylic acid)

PDB for CFc000115096 (2,3,4,7,8,9,15,22,23,28-decahydroxy-14-(hydroxymethyl)-12,27,31,34-tetraoxo-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-20-carboxylic acid)

3D PDB for CFc000115096 (2,3,4,7,8,9,15,22,23,28-decahydroxy-14-(hydroxymethyl)-12,27,31,34-tetraoxo-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-20-carboxylic acid)

SMILES for CFc000115096 (2,3,4,7,8,9,15,22,23,28-decahydroxy-14-(hydroxymethyl)-12,27,31,34-tetraoxo-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-20-carboxylic acid)

INCHI for CFc000115096 (2,3,4,7,8,9,15,22,23,28-decahydroxy-14-(hydroxymethyl)-12,27,31,34-tetraoxo-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-20-carboxylic acid)

Structure for CFc000115096 (2,3,4,7,8,9,15,22,23,28-decahydroxy-14-(hydroxymethyl)-12,27,31,34-tetraoxo-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-20-carboxylic acid)

3D Structure for CFc000115096 (2,3,4,7,8,9,15,22,23,28-decahydroxy-14-(hydroxymethyl)-12,27,31,34-tetraoxo-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-20-carboxylic acid)