Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70413
Common Name:	SENECIPHYLLINE
Systematic Name:	[(5S,7R)-5-acetoxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (E)-2-(3-methylbut-2-enoyloxymethyl)but-2-enoate
RefMet Name:	Seneciphylline
Synonyms:	Seneciphyllin; Jacodine; NSC30622; MLS000737616 [PubChem Synonyms]
Exact Mass:	333.1576 (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:	C18H23NO5
InChIKey:	FCEVNJIUIMLVML-GOQJIKJNSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
MoNA MS spectra:	View MS spectra
SMILES:	C/C=C /CC(=C)[C@](C)(C(=O)OCC2=CCN3CCC(C23)OC1=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701603
HMDB ID:	HMDB0258231
KEGG ID:	C10391
Plant Metabolite Hub(Pmhub):	MS000009338

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