ChemFOnt: Showing chemical card for 3',5'-Diiodo-L-thyronine 4'-O-sulfate (CFc000040539)

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

CFc000040539

Molecule Identification

Common Name

3',5'-Diiodo-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',5'-Diiodo-L-thyronine 4'-O-sulfuric acid	Generator
3',5'-Diiodo-L-thyronine 4'-O-sulphate	Generator
3',5'-Diiodo-L-thyronine 4'-O-sulphuric acid	Generator

Chemical Formula

C₁₅H₁₃I₂NO₇S

Average Molecular Weight

605.14

Monoisotopic Molecular Weight

604.850209305

IUPAC Name

(2R)-2-amino-3-{4-[3,5-diiodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid

Traditional Name

(2R)-2-amino-3-{4-[3,5-diiodo-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(I)=C2)C=C1)C(O)=O

InChI Identifier

InChI=1S/C15H13I2NO7S/c16-11-6-10(7-12(17)14(11)25-26(21,22)23)24-9-3-1-8(2-4-9)5-13(18)15(19)20/h1-4,6-7,13H,5,18H2,(H,19,20)(H,21,22,23)/t13-/m1/s1

InChI Key

BVGCAAVTXFZYKS-CYBMUJFWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
Diphenylether
3-phenylpropanoic-acid
Phenylsulfate
Diaryl ether
Alpha-amino acid
Amphetamine or derivatives
D-alpha-amino acid
Arylsulfate
Phenoxy compound
Phenol ether
Halobenzene
Aralkylamine
Iodobenzene
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Aryl halide
Aryl iodide
Organic sulfuric acid or derivatives
Amino acid
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Amine
Primary amine
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organohalogen compound
Organoiodide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060075)
Cell membrane (HMDB: HMDB0060075)

Source

Endogenous

Endogenous (HMDB: HMDB0060075)

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	0.029 g/L	ALOGPS
logP	0.01	ALOGPS
logP	2.63	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-2.7	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	110.05 m³·mol⁻¹	ChemAxon
Polarizability	43.52 Å³	ChemAxon
Number of Rings	2	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

HMDB0060075

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB034572

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

131769814

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3',5'-Diiodo-L-thyronine 4'-O-sulfate (CFc000040539)

MOL for CFc000040539 (3',5'-Diiodo-L-thyronine 4'-O-sulfate)

3D MOL for CFc000040539 (3',5'-Diiodo-L-thyronine 4'-O-sulfate)

3D SDF for CFc000040539 (3',5'-Diiodo-L-thyronine 4'-O-sulfate)

3D-SDF for CFc000040539 (3',5'-Diiodo-L-thyronine 4'-O-sulfate)

PDB for CFc000040539 (3',5'-Diiodo-L-thyronine 4'-O-sulfate)

3D PDB for CFc000040539 (3',5'-Diiodo-L-thyronine 4'-O-sulfate)

SMILES for CFc000040539 (3',5'-Diiodo-L-thyronine 4'-O-sulfate)

INCHI for CFc000040539 (3',5'-Diiodo-L-thyronine 4'-O-sulfate)

Structure for CFc000040539 (3',5'-Diiodo-L-thyronine 4'-O-sulfate)

3D Structure for CFc000040539 (3',5'-Diiodo-L-thyronine 4'-O-sulfate)