Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49999
Common Name:	Enalaprilat (anhydrous)
Systematic Name:	N-[(1S)-1-carboxy-3-phenylpropyl]-L-alanyl-L-proline
Synonyms:	Enalaprilate; enalapril acid; enalapril diacid; enalaprilat; enalaprilat anhydrous; enalaprilate; enalaprilatum [PubChem Synonyms]
Exact Mass:	348.1685 (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:	C18H24N2O5
InChIKey:	LZFZMUMEGBBDTC-QEJZJMRPSA-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]
SMILES:	C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCc1ccccc1)C(=O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5462501
CHEBI ID:	4786
HMDB ID:	HMDB0041886
Plant Metabolite Hub(Pmhub):	MS000001544

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	8
van der Waals Molecular volume:	334.45 Å3 molecule-1
Toplogical Polar Sufrace Area:	106.94 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	6
logP:	2.27
Molar Refractivity:	93.18
Fraction sp3 Carbons:	0.50
sp3 Carbons:	9

Human Pathway links:

REACTOME pathways containing this metabolite

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