3,5-diiodo-L-tyrosine (CHEBI:15768)

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CHEBI:15768 - 3,5-diiodo-L-tyrosine

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ChEBI Name	3,5-diiodo-L-tyrosine

ChEBI ID	CHEBI:15768

ChEBI ASCII Name	3,5-diiodo-L-tyrosine

Definition	A diiodotyrosine that is L-tyrosine carrying iodo-substituents at positions C-3 and C-5 of the benzyl group. It is an intermediate in the thyroid hormone synthesis.

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:11710, CHEBI:46196, CHEBI:1405, CHEBI:19909

Supplier Information	No supplier information found for this compound.

Download	Molfile XML SDF

more structures >>

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24 24 0 0 1 0 999 V2000

4.2159 -0.6591 -0.0603 O 0 0 0 0 0 0 0 0 0 0 0 0

3.3101 -0.0331 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0

3.5597 0.5134 -1.6584 O 0 0 0 0 0 0 0 0 0 0 0 0

1.9914 0.0517 0.0072 C 0 0 1 0 0 0 0 0 0 0 0 0

1.6890 1.4580 0.3252 N 0 0 0 0 0 0 0 0 0 0 0 0

0.9001 -0.5737 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.4493 -0.4911 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.2569 0.6497 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.9314 -1.5216 0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.1908 -1.4180 1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.5131 0.7669 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.9829 -0.2715 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0

-4.1041 -0.1790 1.5046 O 0 0 0 0 0 0 0 0 0 0 0 0

-2.8198 -2.9613 2.3653 I 0 0 0 0 0 0 0 0 0 0 0 0

-3.6046 2.4774 -0.2164 I 0 0 0 0 0 0 0 0 0 0 0 0

2.9313 0.9625 -2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0

1.9853 -0.4808 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0

2.4409 1.8293 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0

1.6874 1.9837 -0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0

1.1507 -1.6176 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0

0.8888 -0.0787 -1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.9272 1.4159 -1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.3612 -2.3539 0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0

-4.6087 0.5308 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0

2 1 2 0 0 0 0

3 2 1 0 0 0 0

4 2 1 0 0 0 0

4 5 1 0 0 0 0

6 4 1 0 0 0 0

7 6 1 0 0 0 0

8 7 4 0 0 0 0

9 7 4 0 0 0 0

10 9 4 0 0 0 0

11 8 4 0 0 0 0

12 10 4 0 0 0 0

11 12 4 0 0 0 0

13 12 1 0 0 0 0

14 10 1 0 0 0 0

15 11 1 0 0 0 0

3 16 1 0 0 0 0

4 17 1 0 0 0 0

5 18 1 0 0 0 0

5 19 1 0 0 0 0

6 20 1 0 0 0 0

6 21 1 0 0 0 0

8 22 1 0 0 0 0

9 23 1 0 0 0 0

13 24 1 0 0 0 0

M END): 18 ms

reading 24 atoms

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1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

24 atoms created

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Formula

C9H9I2NO3

Net Charge

Average Mass

432.98164

Monoisotopic Mass

432.86718

InChI

InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1

InChIKey

NYPYHUZRZVSYKL-ZETCQYMHSA-N

SMILES

N[C@@H](Cc1cc(I)c(O)c(I)c1)C(O)=O

Metabolite of Species	Details
Mus musculus (NCBI:txid10090)	Source: BioModels - MODEL1507180067 See: PubMed
Homo sapiens (NCBI:txid9606)	See: DOI

Roles Classification
Chemical Role(s):	Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound ) Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

Biological Role(s):	human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	3,5-diiodo-L-tyrosine (CHEBI:15768) has role human metabolite (CHEBI:77746) 3,5-diiodo-L-tyrosine (CHEBI:15768) has role mouse metabolite (CHEBI:75771) 3,5-diiodo-L-tyrosine (CHEBI:15768) is a L-tyrosine derivative (CHEBI:27177) 3,5-diiodo-L-tyrosine (CHEBI:15768) is a diiodotyrosine (CHEBI:23796) 3,5-diiodo-L-tyrosine (CHEBI:15768) is a non-proteinogenic L-α-amino acid (CHEBI:83822) 3,5-diiodo-L-tyrosine (CHEBI:15768) is conjugate acid of 3,5-diiodo-L-tyrosinate(1−) (CHEBI:57506)

Incoming	N-acetyl-L-phenylalanyl-L-diiodotyrosine (CHEBI:28253) has functional parent 3,5-diiodo-L-tyrosine (CHEBI:15768) 3,5-diiodo-L-tyrosinate(1−) (CHEBI:57506) is conjugate base of 3,5-diiodo-L-tyrosine (CHEBI:15768) 3,5-diiodo-L-tyrosine residue (CHEBI:90871) is substituent group from 3,5-diiodo-L-tyrosine (CHEBI:15768)

IUPAC Name

3,5-diiodo-L-tyrosine

Synonyms	Sources
(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid	IUPAC
3,5-Diiodo-L-tyrosine	KEGG COMPOUND
3,5-Diiodotyrosine	KEGG COMPOUND
3,5-DIIODOTYROSINE	PDBeChem
diiodotyrosine	ChEBI
DiIY	ChEBI
DIT	ChemIDplus
L-3,5-diiodotyrosine	ChemIDplus
L-Diiodotyrosine	KEGG COMPOUND

Manual Xrefs	Databases
3146	DrugCentral
C01060	KEGG COMPOUND
DB03374	DrugBank
HMDB0003474	HMDB
LSM-5697	LINCS
TYI	PDBeChem
View more database links

Registry Numbers	Types	Sources
1128682	Gmelin Registry Number	Gmelin
2218691	Reaxys Registry Number	Reaxys
300-39-0	CAS Registry Number	KEGG COMPOUND
300-39-0	CAS Registry Number	ChemIDplus

Citations

Last Modified

30 January 2023

CHEBI:15768 - 3,5-diiodo-L-tyrosine

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