Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38344
Common Name:	3,5-Diiodo-L-tyrosine
Systematic Name:	(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
RefMet Name:	3,5-Diiodo-L-tyrosine
Synonyms:	[PubChem Synonyms]
Exact Mass:	432.8672 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C9H9I2NO3
InChIKey:	NYPYHUZRZVSYKL-ZETCQYMHSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Tyrosine and derivatives [C0004319]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1c(cc(c(c1I)O)I)C[C@@H](C(=O)O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9305
CHEBI ID:	15768
HMDB ID:	HMDB0003474
KEGG ID:	C01060
Chemspider ID:	8946
METLIN ID:	6940
BMRB ID:	bmse000327
MetaCyc ID:	DIIODO-L-TYROSINE
NP-MRD ID(NMR):	NP0000520
EPA CompTox DB:	DTXCID8065327
Plant Metabolite Hub(Pmhub):	MS000000661

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y