ChemFOnt: Showing chemical card for Dihyroxy-1H-indole glucuronide I (CFc000040464)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:58 UTC

Chemfont ID

CFc000040464

Molecule Identification

Common Name

Dihyroxy-1H-indole glucuronide I

Definition

608

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-[(5-hydroxy-1H-indol-6-yl)oxy]oxane-2-carboxylate	Generator

Chemical Formula

C₁₄H₁₅NO₈

Average Molecular Weight

325.2708

Monoisotopic Molecular Weight

325.079766461

IUPAC Name

(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(5-hydroxy-1H-indol-6-yl)oxy]oxane-2-carboxylic acid

Traditional Name

(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(5-hydroxy-1H-indol-6-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

None

SMILES

O[C@H]1[C@H](O)[C@@H](OC2=CC3=C(C=CN3)C=C2O)O[C@H]([C@@H]1O)C(O)=O

InChI Identifier

InChI=1S/C14H15NO8/c16-7-3-5-1-2-15-6(5)4-8(7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14-19H,(H,20,21)/t9-,10-,11+,12-,14+/m1/s1

InChI Key

IAHCDPVIVIKDFJ-DIACKHNESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Hydroxyindole
Indole
Indole or derivatives
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Hydroxy acid
Monosaccharide
Oxane
Pyran
Benzenoid
Heteroaromatic compound
Pyrrole
Secondary alcohol
Polyol
Organoheterocyclic compound
Azacycle
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Acetal
Carbonyl group
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0059997)

Organ

Liver (HMDB: HMDB0059997)
Kidney (HMDB: HMDB0059997)

Excreta

Biofluid or Excreta

Urine (PMID: 22827565)

Source

Endogenous

Endogenous (HMDB: HMDB0059997)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	13.7 g/L	ALOGPS
logP	0	ALOGPS
logP	-0.48	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.22	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	152.47 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	73.12 m³·mol⁻¹	ChemAxon
Polarizability	30.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0059997

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

124202061

PDB ID

Not Available

ChEBI ID

88744

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Dihyroxy-1H-indole glucuronide I (CFc000040464)

MOL for CFc000040464 (Dihyroxy-1H-indole glucuronide I)

3D MOL for CFc000040464 (Dihyroxy-1H-indole glucuronide I)

3D SDF for CFc000040464 (Dihyroxy-1H-indole glucuronide I)

3D-SDF for CFc000040464 (Dihyroxy-1H-indole glucuronide I)

PDB for CFc000040464 (Dihyroxy-1H-indole glucuronide I)

3D PDB for CFc000040464 (Dihyroxy-1H-indole glucuronide I)

SMILES for CFc000040464 (Dihyroxy-1H-indole glucuronide I)

INCHI for CFc000040464 (Dihyroxy-1H-indole glucuronide I)

Structure for CFc000040464 (Dihyroxy-1H-indole glucuronide I)

3D Structure for CFc000040464 (Dihyroxy-1H-indole glucuronide I)