ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-({2-[(1Z,3E)-7-oxonona-1,3-dien-1-yl]-3H-azepin-7-yl}methoxy)oxane-2-carboxylic acid (CFc000143131)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:20:20 UTC

Chemfont ID

CFc000143131

Molecule Identification

Common Name

3,4,5-trihydroxy-6-({2-[(1Z,3E)-7-oxonona-1,3-dien-1-yl]-3H-azepin-7-yl}methoxy)oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-({2-[(1Z,3E)-7-oxonona-1,3-dien-1-yl]-3H-azepin-7-yl}methoxy)oxane-2-carboxylic acid belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-({2-[(1Z,3E)-7-oxonona-1,3-dien-1-yl]-3H-azepin-7-yl}methoxy)oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-({2-[(1Z,3E)-7-oxonona-1,3-dien-1-yl]-3H-azepin-7-yl}methoxy)oxane-2-carboxylate	Generator

Chemical Formula

C₂₂H₂₉NO₈

Average Molecular Weight

435.473

Monoisotopic Molecular Weight

435.189316898

IUPAC Name

3,4,5-trihydroxy-6-({2-[(1Z,3E)-7-oxonona-1,3-dien-1-yl]-3H-azepin-7-yl}methoxy)oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-({7-[(1Z,3E)-7-oxonona-1,3-dien-1-yl]-6H-azepin-2-yl}methoxy)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCC(=O)CC)=C(\[H])/C(/[H])=C(/[H])C1=NC(COC2OC(C(O)C(O)C2O)C(O)=O)=CC=CC1

InChI Identifier

InChI=1S/C22H29NO8/c1-2-16(24)12-6-4-3-5-9-14-10-7-8-11-15(23-14)13-30-22-19(27)17(25)18(26)20(31-22)21(28)29/h3-5,7-9,11,17-20,22,25-27H,2,6,10,12-13H2,1H3,(H,28,29)/b4-3+,9-5-

InChI Key

IKBCFCXLXUWPIO-BEHOXYOFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Glycosyl compound
O-glycosyl compound
Azepine
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
Oxane
Pyran
Secondary alcohol
Ketone
Ketimine
Oxacycle
Polyol
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Acetal
Organonitrogen compound
Organic oxide
Imine
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	2.09	ALOGPS
logP	-1.4	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	5.93	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	145.88 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	115.78 m³·mol⁻¹	ChemAxon
Polarizability	45.07 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0162723

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4,5-trihydroxy-6-({2-[(1Z,3E)-7-oxonona-1,3-dien-1-yl]-3H-azepin-7-yl}methoxy)oxane-2-carboxylic acid (CFc000143131)

MOL for CFc000143131 (3,4,5-trihydroxy-6-({2-[(1Z,3E)-7-oxonona-1,3-dien-1-yl]-3H-azepin-7-yl}methoxy)oxane-2-carboxylic acid)

3D MOL for CFc000143131 (3,4,5-trihydroxy-6-({2-[(1Z,3E)-7-oxonona-1,3-dien-1-yl]-3H-azepin-7-yl}methoxy)oxane-2-carboxylic acid)

3D SDF for CFc000143131 (3,4,5-trihydroxy-6-({2-[(1Z,3E)-7-oxonona-1,3-dien-1-yl]-3H-azepin-7-yl}methoxy)oxane-2-carboxylic acid)

3D-SDF for CFc000143131 (3,4,5-trihydroxy-6-({2-[(1Z,3E)-7-oxonona-1,3-dien-1-yl]-3H-azepin-7-yl}methoxy)oxane-2-carboxylic acid)

PDB for CFc000143131 (3,4,5-trihydroxy-6-({2-[(1Z,3E)-7-oxonona-1,3-dien-1-yl]-3H-azepin-7-yl}methoxy)oxane-2-carboxylic acid)

3D PDB for CFc000143131 (3,4,5-trihydroxy-6-({2-[(1Z,3E)-7-oxonona-1,3-dien-1-yl]-3H-azepin-7-yl}methoxy)oxane-2-carboxylic acid)

SMILES for CFc000143131 (3,4,5-trihydroxy-6-({2-[(1Z,3E)-7-oxonona-1,3-dien-1-yl]-3H-azepin-7-yl}methoxy)oxane-2-carboxylic acid)

INCHI for CFc000143131 (3,4,5-trihydroxy-6-({2-[(1Z,3E)-7-oxonona-1,3-dien-1-yl]-3H-azepin-7-yl}methoxy)oxane-2-carboxylic acid)

Structure for CFc000143131 (3,4,5-trihydroxy-6-({2-[(1Z,3E)-7-oxonona-1,3-dien-1-yl]-3H-azepin-7-yl}methoxy)oxane-2-carboxylic acid)

3D Structure for CFc000143131 (3,4,5-trihydroxy-6-({2-[(1Z,3E)-7-oxonona-1,3-dien-1-yl]-3H-azepin-7-yl}methoxy)oxane-2-carboxylic acid)