Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37320
Common Name:	3,5-Diiodothyronine
Systematic Name:	2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
RefMet Name:	3,5-Diiodothyronine
Synonyms:	[PubChem Synonyms]
Exact Mass:	524.8934 (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:	C15H13I2NO4
InChIKey:	ZHSOTLOTTDYIIK-UHFFFAOYSA-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(ccc1O)Oc1c(cc(cc1I)CC(C(=O)O)N)I
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	123675
CHEBI ID:	89575
HMDB ID:	HMDB0000582
Chemspider ID:	110252
METLIN ID:	5564
MetaCyc ID:	CPD-11396
NP-MRD ID(NMR):	NP0000465
Plant Metabolite Hub(Pmhub):	MS000100596

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	5
van der Waals Molecular volume:	299.78 Å3 molecule-1
Toplogical Polar Sufrace Area:	92.78 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	4
logP:	3.63
Molar Refractivity:	99.88
Fraction sp3 Carbons:	0.13
sp3 Carbons:	2

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