Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43402
Common Name:	Pergolide
Systematic Name:	(2R,4R,7R)-4-[(methylsulfanyl)methyl]-6-propyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene
RefMet Name:	Pergolide
Synonyms:	[PubChem Synonyms]
Exact Mass:	314.1817 (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:	C19H26N2S
InChIKey:	YEHCICAEULNIGD-MZMPZRCHSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Quinolines and derivatives [C0001253]
ClassyFire subclass:	Indoloquinolines [C0000061]
ClassyFire direct parent:	Indoloquinolines [C0000061]
Massbank MS spectra:	View MS spectra
SMILES:	CCCN1C[C@@H](C[C@@H]2c3cccc4c3c(C[C@@H]12)c[nH]4)CSC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	47811
CHEBI ID:	63617
HMDB ID:	HMDB0015317
KEGG ID:	C07425
Chemspider ID:	43503
EPA CompTox DB:	DTXCID60196877
Plant Metabolite Hub(Pmhub):	MS000008337

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	4
Aromatic Rings:	1
Rotatable Bonds:	4
van der Waals Molecular volume:	306.87 Å3 molecule-1
Toplogical Polar Sufrace Area:	15.27 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	1
logP:	5.54
Molar Refractivity:	99.52
Fraction sp3 Carbons:	0.58
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