Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43584
Common Name:	Cilastatin
Systematic Name:	(2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-{[(1S)-2,2-dimethylcyclopropyl]formamido}hept-2-enoic acid
RefMet Name:	Cilastatin
Synonyms:	[PubChem Synonyms]
Exact Mass:	358.1562 (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:	C16H26N2O5S
InChIKey:	DHSUYTOATWAVLW-WFVMDLQDSA-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:	CC1(C)C[C@@H]1C(=O)N/C(=CCCCCSC[C@@H](C(=O)O)N)/C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6435415
CHEBI ID:	3697
HMDB ID:	HMDB0015535
KEGG ID:	C01675
Chemspider ID:	4940183
EPA CompTox DB:	DTXCID40810342
Plant Metabolite Hub(Pmhub):	MS000001981

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	11
van der Waals Molecular volume:	346.90 Å3 molecule-1
Toplogical Polar Sufrace Area:	129.72 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	5
logP:	2.29
Molar Refractivity:	94.03
Fraction sp3 Carbons:	0.69
sp3 Carbons:	11

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