ChemFOnt: Showing chemical card for 3'-Monoiodo-L-thyronine 4'-O-sulfate (CFc000040540)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:05 UTC

Chemfont ID

CFc000040540

Molecule Identification

Common Name

3'-Monoiodo-L-thyronine 4'-O-sulfate

Definition

This compound belongs to the family of Phenylpropanoic Acids. These are compounds whose structure contain a benzene ring conjugated to a propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3'-Monoiodo-L-thyronine 4'-O-sulfuric acid	Generator
3'-Monoiodo-L-thyronine 4'-O-sulphate	Generator
3'-Monoiodo-L-thyronine 4'-O-sulphuric acid	Generator

Chemical Formula

C₁₅H₁₄INO₇S

Average Molecular Weight

479.244

Monoisotopic Molecular Weight

478.953565917

IUPAC Name

(2R)-2-amino-3-{4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid

Traditional Name

(2R)-2-amino-3-{4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid

CAS Registry Number

None

SMILES

N[C@H](CC1=CC=C(OC2=CC(I)=C(OS(O)(=O)=O)C=C2)C=C1)C(O)=O

InChI Identifier

InChI=1S/C15H14INO7S/c16-12-8-11(5-6-14(12)24-25(20,21)22)23-10-3-1-9(2-4-10)7-13(17)15(18)19/h1-6,8,13H,7,17H2,(H,18,19)(H,20,21,22)/t13-/m1/s1

InChI Key

HPQMRLCNKPMUJD-CYBMUJFWSA-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
Cinnamic acid
Cinnamic acid or derivatives
Coumaric acid
Coumaric acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Styrene
Phenol ether
Phenoxy compound
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Secondary alcohol
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Primary alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

beta-D-glucoside (CHEBI:62251 )
Monolignols (C05839 )

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0060076)

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

Lagomorph

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Poultry

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)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)

Equine

Horse (FooDB: FOOD00378)

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.065 g/L	ALOGPS
logP	-0.28	ALOGPS
logP	1.7	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	9.46	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	136.15 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.69 m³·mol⁻¹	ChemAxon
Polarizability	37.94 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0060076

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB034573

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

131769815

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3'-Monoiodo-L-thyronine 4'-O-sulfate (CFc000040540)

MOL for CFc000040540 (3'-Monoiodo-L-thyronine 4'-O-sulfate)

3D MOL for CFc000040540 (3'-Monoiodo-L-thyronine 4'-O-sulfate)

3D SDF for CFc000040540 (3'-Monoiodo-L-thyronine 4'-O-sulfate)

3D-SDF for CFc000040540 (3'-Monoiodo-L-thyronine 4'-O-sulfate)

PDB for CFc000040540 (3'-Monoiodo-L-thyronine 4'-O-sulfate)

3D PDB for CFc000040540 (3'-Monoiodo-L-thyronine 4'-O-sulfate)

SMILES for CFc000040540 (3'-Monoiodo-L-thyronine 4'-O-sulfate)

INCHI for CFc000040540 (3'-Monoiodo-L-thyronine 4'-O-sulfate)

Structure for CFc000040540 (3'-Monoiodo-L-thyronine 4'-O-sulfate)

3D Structure for CFc000040540 (3'-Monoiodo-L-thyronine 4'-O-sulfate)