ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-({1,8,17,18,21,22,23,34,35,39,39-undecahydroxy-2,5,13,26,31-pentaoxo-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁸.0¹⁰,²⁹.0¹⁴,¹⁹.0²⁰,²⁵.0³²,³⁷]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-16-yl}oxy)oxane-2-carboxylic acid (CFc000107056)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:24:45 UTC

Chemfont ID

CFc000107056

Molecule Identification

Common Name

Definition

3,4,5-trihydroxy-6-({1,8,17,18,21,22,23,34,35,39,39-undecahydroxy-2,5,13,26,31-pentaoxo-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁸.0¹⁰,²⁹.0¹⁴,¹⁹.0²⁰,²⁵.0³²,³⁷]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-16-yl}oxy)oxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 1,8,16,17,18,21,22,23,34,35,39,39-dodecahydroxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁸.0¹⁰,²⁹.0¹⁴,¹⁹.0²⁰,²⁵.0³²,³⁷]tetraconta-3,14,16,18,20,22,24,32,34,36-decaene-2,5,13,26,31-pentone. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-({1,8,17,18,21,22,23,34,35,39,39-undecahydroxy-2,5,13,26,31-pentaoxo-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0,.0,.0,.0,.0,.0,]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-16-yl}oxy)oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-({1,8,17,18,21,22,23,34,35,39,39-undecahydroxy-2,5,13,26,31-pentaoxo-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁸.0¹⁰,²⁹.0¹⁴,¹⁹.0²⁰,²⁵.0³²,³⁷]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-16-yl}oxy)oxane-2-carboxylate	Generator

Chemical Formula

C₄₀H₃₂O₂₉

Average Molecular Weight

976.667

Monoisotopic Molecular Weight

976.10292501

IUPAC Name

3,4,5-trihydroxy-6-({1,8,17,18,21,22,23,34,35,39,39-undecahydroxy-2,5,13,26,31-pentaoxo-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0^{4,38}.0^{7,28}.0^{10,29}.0^{14,19}.0^{20,25}.0^{32,37}]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-16-yl}oxy)oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

None

SMILES

OC1OC2COC(=O)C3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC3C1OC(=O)C1=CC(=O)C4(O)OC5=C(C1C4(O)O)C(=CC(O)=C5O)C(=O)OC23

InChI Identifier

InChI=1S/C40H32O29/c41-10-1-6-15(22(47)19(10)44)16-8(3-12(21(46)23(16)48)64-38-26(51)24(49)25(50)29(68-38)32(52)53)33(54)62-5-13-27-30(66-34(6)55)31(37(58)63-13)67-36(57)9-4-14(43)40(61)39(59,60)18(9)17-7(35(56)65-27)2-11(42)20(45)28(17)69-40/h1-4,13,18,24-27,29-31,37-38,41-42,44-51,58-61H,5H2,(H,52,53)

InChI Key

INHNSFKTVBWGOJ-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
Pentacarboxylic acid or derivatives
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Macrolide
Gallic acid or derivatives
Dihydroxybenzoic acid
O-glycosyl compound
Glycosyl compound
Chromane
1-benzopyran
Benzopyran
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
1-hydroxy-4-unsubstituted benzenoid
Beta-hydroxy acid
Hydroxy acid
Oxane
Monosaccharide
Benzenoid
Pyran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Lactone
Ketone
Acetal
Carboxylic acid
Carboxylic acid derivative
Carbonyl hydrate
Polyol
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0126647)

Plant

Plant (HMDB: HMDB0126647)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	22.7 g/L	ALOGPS
logP	0.75	ALOGPS
logP	-1.3	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	2.81	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	479.71 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	206.8 m³·mol⁻¹	ChemAxon
Polarizability	85.65 Å³	ChemAxon
Number of Rings	9	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

HMDB0126647

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB085515

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

131833030

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available