Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49932
Common Name:	Thyrotropin releasing hormone
Systematic Name:	(2S)-N-[(2S)-1-[(2S)-2-aminocarbonylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]-5-oxidanylidene-pyrrolidine-2-carboxamide
RefMet Name:	Thyrotropin releasing hormone
Synonyms:	(2S)-N-[(1S)-2-[(2S)-2-carbamoylpyrrolidino]-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]-5-keto-pyrrolidine-2-carboxamide [PubChem Synonyms]
Exact Mass:	362.1703 (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:	C16H22N6O4
InChIKey:	XNSAINXGIQZQOO-SRVKXCTJSA-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:	Oligopeptides [C0004831]
MoNA MS spectra:	View MS spectra
SMILES:	C1C[C@@H](C(=O)N)N(C1)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	638678
HMDB ID:	HMDB0060080
KEGG ID:	C03958
Plant Metabolite Hub(Pmhub):	MS000000581

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