Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37357
Common Name:	L-Thyronine
Systematic Name:	(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid
RefMet Name:	Thyronine
Synonyms:	[PubChem Synonyms]
Exact Mass:	273.1001 (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:	C15H15NO4
InChIKey:	KKCIOUWDFWQUBT-AWEZNQCLSA-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]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(ccc1C[C@@H](C(=O)O)N)Oc1ccc(cc1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5461103
CHEBI ID:	30662
HMDB ID:	HMDB0000667
Chemspider ID:	4574450
METLIN ID:	5637
MetaCyc ID:	CPD-11428
NP-MRD ID(NMR):	NP0000208
Plant Metabolite Hub(Pmhub):	MS000238794

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