ChemFOnt: Showing chemical card for 2,3,4,7,8,9,15,21,22,23,28-undecahydroxy-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),6,8,10,19,21,23-nonaene-20-carboxylic acid (CFc000115102)

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

CFc000115102

Molecule Identification

Common Name

Definition

2,3,4,7,8,9,15,21,22,23,28-undecahydroxy-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),6,8,10,19,21,23-nonaene-20-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2,3,4,7,8,9,15,21,22,23,28-undecahydroxy-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),6,8,10,19,21,23,28-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
2,3,4,7,8,9,15,21,22,23,28-Undecahydroxy-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),6,8,10,19,21,23-nonaene-20-carboxylate	Generator
2,3,4,7,8,9,15,21,22,23,28-Undecahydroxy-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),6,8,10,19,21,23-nonaene-20-carboxylate	Generator

Chemical Formula

C₃₃H₂₄O₂₂

Average Molecular Weight

772.533

Monoisotopic Molecular Weight

772.075922413

IUPAC Name

2,3,4,7,8,9,15,21,22,23,28-undecahydroxy-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),6,8,10,19,21,23-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(O)C(O)=C(O)C(C(O)=O)=C7C5C(OC(=O)C46)C(OC3=O)C1O)=C(O)C(O)=C2O

InChI Identifier

InChI=1S/C33H24O22/c34-2-5-16(37)27-26-13-11-12(29(47)48)20(41)23(44)24(45)25(11)55-33(13)14(32(51)53-26)10(21(42)28(33)46)8-9(31(50)54-27)7(18(39)22(43)19(8)40)6-3(30(49)52-5)1-4(35)15(36)17(6)38/h1,5,10,13-14,16,21,26-27,34-45H,2H2,(H,47,48)

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0134693)

Plant

Plant (HMDB: HMDB0134693)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	81.8 g/L	ALOGPS
logP	1.79	ALOGPS
logP	-0.39	ChemAxon
logS	-0.98	ALOGPS
pKa (Strongest Acidic)	2.4	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	385.26 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	169.23 m³·mol⁻¹	ChemAxon
Polarizability	67.41 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

HMDB0134693

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB091694

KNApSAcK ID

Not Available

Chemspider ID

74886801

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131838400

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,3,4,7,8,9,15,21,22,23,28-undecahydroxy-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),6,8,10,19,21,23-nonaene-20-carboxylic acid (CFc000115102)

MOL for CFc000115102 (2,3,4,7,8,9,15,21,22,23,28-undecahydroxy-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),6,8,10,19,21,23-nonaene-20-carboxylic acid)

3D MOL for CFc000115102 (2,3,4,7,8,9,15,21,22,23,28-undecahydroxy-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),6,8,10,19,21,23-nonaene-20-carboxylic acid)

3D SDF for CFc000115102 (2,3,4,7,8,9,15,21,22,23,28-undecahydroxy-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),6,8,10,19,21,23-nonaene-20-carboxylic acid)

3D-SDF for CFc000115102 (2,3,4,7,8,9,15,21,22,23,28-undecahydroxy-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),6,8,10,19,21,23-nonaene-20-carboxylic acid)

PDB for CFc000115102 (2,3,4,7,8,9,15,21,22,23,28-undecahydroxy-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),6,8,10,19,21,23-nonaene-20-carboxylic acid)

3D PDB for CFc000115102 (2,3,4,7,8,9,15,21,22,23,28-undecahydroxy-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),6,8,10,19,21,23-nonaene-20-carboxylic acid)

SMILES for CFc000115102 (2,3,4,7,8,9,15,21,22,23,28-undecahydroxy-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),6,8,10,19,21,23-nonaene-20-carboxylic acid)

INCHI for CFc000115102 (2,3,4,7,8,9,15,21,22,23,28-undecahydroxy-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),6,8,10,19,21,23-nonaene-20-carboxylic acid)

Structure for CFc000115102 (2,3,4,7,8,9,15,21,22,23,28-undecahydroxy-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),6,8,10,19,21,23-nonaene-20-carboxylic acid)

3D Structure for CFc000115102 (2,3,4,7,8,9,15,21,22,23,28-undecahydroxy-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),6,8,10,19,21,23-nonaene-20-carboxylic acid)