ChemFOnt: Showing chemical card for indole-3-acetyl-beta-6-D-glucose (CFc000283907)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:37:36 UTC

Chemfont ID

CFc000283907

Molecule Identification

Common Name

indole-3-acetyl-beta-6-D-glucose

Definition

Indole-3-acetyl-beta-6-d-glucose belongs to indole-3-acetic acid derivatives class of compounds. Those are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole. Indole-3-acetyl-beta-6-d-glucose is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Indole-3-acetyl-beta-6-d-glucose can be found in a number of food items such as apple, coconut, black mulberry, and american butterfish, which makes indole-3-acetyl-beta-6-d-glucose a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3,4,5,6-Tetrahydroxyoxan-2-yl)methyl 2-(1H-indol-3-yl)acetic acid	Generator

Chemical Formula

C₁₆H₁₉NO₇

Average Molecular Weight

337.328

Monoisotopic Molecular Weight

337.116151956

IUPAC Name

(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 2-(1H-indol-3-yl)acetate

Traditional Name

(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 2-(1H-indol-3-yl)acetate

CAS Registry Number

Not Available

SMILES

OC1OC(COC(=O)CC2=CNC3=CC=CC=C23)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H19NO7/c18-12(5-8-6-17-10-4-2-1-3-9(8)10)23-7-11-13(19)14(20)15(21)16(22)24-11/h1-4,6,11,13-17,19-22H,5,7H2

InChI Key

DKHLXGMLDJKOFU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indole-3-acetic acid derivatives

Alternative Parents

Substituents

Indole-3-acetic acid derivative
3-alkylindole
Indole
Monosaccharide
Oxane
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Carboxylic acid ester
Hemiacetal
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Alcohol
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (INDOLE-3-ACETYL-BETA-6-D-GLUCOSE )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.89 g/L	ALOGPS
logP	0.08	ALOGPS
logP	-0.56	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	11.3	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	132.24 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	80.88 m³·mol⁻¹	ChemAxon
Polarizability	33.18 Å³	ChemAxon
Number of Rings	3	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

HMDB0304391

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030937

KNApSAcK ID

Not Available

Chemspider ID

24785501

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 indole-3-acetyl-beta-6-D-glucose (CFc000283907)

MOL for CFc000283907 (indole-3-acetyl-beta-6-D-glucose)

3D MOL for CFc000283907 (indole-3-acetyl-beta-6-D-glucose)

3D SDF for CFc000283907 (indole-3-acetyl-beta-6-D-glucose)

3D-SDF for CFc000283907 (indole-3-acetyl-beta-6-D-glucose)

PDB for CFc000283907 (indole-3-acetyl-beta-6-D-glucose)

3D PDB for CFc000283907 (indole-3-acetyl-beta-6-D-glucose)

SMILES for CFc000283907 (indole-3-acetyl-beta-6-D-glucose)

INCHI for CFc000283907 (indole-3-acetyl-beta-6-D-glucose)

Structure for CFc000283907 (indole-3-acetyl-beta-6-D-glucose)

3D Structure for CFc000283907 (indole-3-acetyl-beta-6-D-glucose)