Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68182
Common Name:	Peimine
Systematic Name:	3-methoxy-1-methyl-2-propyl-quinolin-4-one
RefMet Name:	Peimine
Synonyms:	Verticine; (3b,5a,6a)-cevane-3,6,20-triol; Zhebeinine; Wanpeinine A [PubChem Synonyms]
Exact Mass:	431.3399 (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:	C27H45NO3
InChIKey:	IUKLSMSEHKDIIP-ZCASAQCQSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
MoNA MS spectra:	View MS spectra
SMILES:	C[C@H]1CCC2[C@](C)(C3CCC4C(CC5[C@H]4C[C@@H](C4C[C@H](CC[C@]54C)O)O)[C@@H]3CN2C1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701092
HMDB ID:	HMDB0256205
KEGG ID:	C10830
Plant Metabolite Hub(Pmhub):	MS000021952

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