Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68124
Common Name:	Cyclo(Pro-Tyr)
Systematic Name:	(3S,8aS)-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
RefMet Name:	Cyclo(Pro-Tyr)
Synonyms:	Cyclo(L-pro-L-tyr); CYCLO-(L-TYROSINE-L-PROLINE) INHIBITOR [PubChem Synonyms]
Exact Mass:	260.1161 (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:	C14H16N2O3
InChIKey:	LSGOTAXPWMCUCK-RYUDHWBXSA-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:	Alpha amino acids and derivatives [C0000060]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C1C[C@H]2C(=O)N[C@@H](Cc3ccc(cc3)O)C(=O)N2C1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	3
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	237.95 Å3 molecule-1
Toplogical Polar Sufrace Area:	69.64 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	1.28
Molar Refractivity:	69.99
Fraction sp3 Carbons:	0.43
sp3 Carbons:	6

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