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
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Amino acids, peptides, and analogues
ClassyFire direct parent:	Oligopeptides
Massbank 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)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	638678
CHEBI ID:	35940
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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.