Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43412
Common Name:	Captopril
Systematic Name:	(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
RefMet Name:	Captopril
Synonyms:	[PubChem Synonyms]
Exact Mass:	217.0773 (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:	C9H15NO3S
InChIKey:	FAKRSMQSSFJEIM-RQJHMYQMSA-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:	N-acyl-alpha amino acids [C0002402]
Massbank MS spectra:	View MS spectra
SMILES:	C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
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:	44093
CHEBI ID:	3380
HMDB ID:	HMDB0015328
Chemspider ID:	40130
MetaCyc ID:	CPD0-2067
EPA CompTox DB:	DTXCID30209589
Plant Metabolite Hub(Pmhub):	MS000000298

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	3
van der Waals Molecular volume:	202.50 Å3 molecule-1
Toplogical Polar Sufrace Area:	57.61 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	1.48
Molar Refractivity:	56.88
Fraction sp3 Carbons:	0.78
sp3 Carbons:	7

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