Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43082
Common Name:	Perindopril
Systematic Name:	(2S,3aS,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}propanoyl]-octahydro-1H-indole-2-carboxylic acid
RefMet Name:	Perindopril
Synonyms:	[PubChem Synonyms]
Exact Mass:	368.2311 (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:	C19H32N2O5
InChIKey:	IPVQLZZIHOAWMC-QXKUPLGCSA-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:	Dipeptides [C0004830]
Massbank MS spectra:	View MS spectra
SMILES:	CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	107807
CHEBI ID:	8024
HMDB ID:	HMDB0014928
KEGG ID:	C07706
Chemspider ID:	96956
EPA CompTox DB:	DTXCID90208558
Plant Metabolite Hub(Pmhub):	MS000002759

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	9
van der Waals Molecular volume:	370.57 Å3 molecule-1
Toplogical Polar Sufrace Area:	95.94 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	6
logP:	3.37
Molar Refractivity:	99.10
Fraction sp3 Carbons:	0.84
sp3 Carbons:	16

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