Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201528
Common Name:	Cyclo(Ser-Tyr)
Systematic Name:	(3S,6S)-3-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
RefMet Name:	Cyclo(Ser-Tyr)
Synonyms:	Cyclo(L-Ser-L-Tyr) [PubChem Synonyms]
Exact Mass:	250.0954 (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:	C12H14N2O4
InChIKey:	CHYMARRIVIIBNV-UWVGGRQHSA-N
ClassyFire superclass:	Organic acids
ClassyFire subclass:	Amino acids and peptides
ClassyFire direct parent:	Cyclic dipeptides
SMILES:	c1cc(ccc1C[C@H]1C(=O)N[C@@H](CO)C(=O)N1)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	3082196
CHEBI ID:	177862
Chemspider ID:	2339661
PhytoHub ID:	PHUB002381

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