Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37170
Common Name:	Liothyronine
Systematic Name:	(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
RefMet Name:	Liothyronine
Synonyms:	[PubChem Synonyms]
Exact Mass:	650.7900 (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:	C15H12I3NO4
InChIKey:	AUYYCJSJGJYCDS-LBPRGKRZSA-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:	Phenylalanine and derivatives [C0004321]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(c(cc1Oc1c(cc(cc1I)C[C@@H](C(=O)O)N)I)I)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5920
CHEBI ID:	18258
HMDB ID:	HMDB0000265
KEGG ID:	C02465
Chemspider ID:	5707
METLIN ID:	5265
MetaCyc ID:	LIOTHYRONINE
Plant Metabolite Hub(Pmhub):	MS000007227

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