3,5-diiodo-L-thyronine
Showing entry for 3,5-diiodo-L-thyronine
Identification
- PhytoHub ID
- PHUB002382
- Name
- 3,5-diiodo-L-thyronine
- Systematic Name
- (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
- Synonyms
- 3,5-Diiodothyronine (VAN)
- L-3,5-Diiodothyronine
- L-Tyrosine, O-(4-hydroxyphenyl)-3,5-diiodo-
- CAS Number
- 1041-01-6
- Average Mass
- 525.081
- Monoisotopic Mass
- 524.8934
- Chemical Formula
- C15H13I2NO4
- IUPAC Name
- (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
- InChI Key
- ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
- InChI Identifier
InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
- SMILES
[H][C@](N)(CC1=CC(I)=C(OC2=CC=C(O)C=C2)C(I)=C1)C(O)=O
- Structure
Structure for 3,5-diiodo-L-thyronine
Calculated Properties
- Solubility (ALOGPS)
- 5.23e-02 g/l
- LogS (ALOGPS)
- -4.00
- LogP (ALOGPS)
- 0.45
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 5
- Polar Surface Area
- 92.78
- Refractivity
- 100.06300000000002
- Polarizability
- 38.726344401911796
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 9.232461570060185
- pKa (strongest acidic)
- 0.3317196589453075
- Number of Rings
- 2
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 92859
Taxonomy as Metabolite
- Family
- N-containing compound metabolites
- Class
- Amino acid metabolites
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Carboxylic acids and derivatives
- Super-class
- Organic acids and derivatives
- Sub-class
- Amino acids, peptides, and analogues
- Direct Parent Name
- Phenylalanine and derivatives
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Amino acids", "Amphetamines and derivatives", "Aralkylamines", "Aryl iodides", "Carbonyl compounds", "Carboxylic acids", "Diarylethers", "Diphenylethers", "Hydrocarbon derivatives", "Iodobenzenes", "L-alpha-amino acids", "Monoalkylamines", "Monocarboxylic acids and derivatives", "Organic oxides", "Organoiodides", "Organopnictogen compounds", "Phenol ethers", "Phenoxy compounds", "Phenylpropanoic acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "3-phenylpropanoic-acid", "Alpha-amino acid", "Amine", "Amino acid", "Amphetamine or derivatives", "Aralkylamine", "Aromatic homomonocyclic compound", "Aryl halide", "Aryl iodide", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Diaryl ether", "Diphenylether", "Ether", "Halobenzene", "Hydrocarbon derivative", "Iodobenzene", "L-alpha-amino acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organohalogen compound", "Organoiodide", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Phenol", "Phenol ether", "Phenoxy compound", "Phenylalanine or derivatives", "Primary aliphatic amine", "Primary amine"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
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Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available