Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69247
Common Name:	(+)-Luguine
Systematic Name:	(4aS,5R,6aS,9aR,10aS)-5,10a-dimethyl-9-methylene-1,4,4a,5,6,6a,9a,10-octahydrofuro[3,4]cyclohepta[5,7-b]pyran-3,8-dione
Synonyms:	C09575; AC1L9CL8 [PubChem Synonyms]
Exact Mass:	335.0794 (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:	C19H13NO5
InChIKey:	PKAFVNJHLLUZFP-CYBMUJFWSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Quinolines and derivatives [C0001253]
ClassyFire subclass:	Benzoquinolines [C0001908]
ClassyFire direct parent:	Phenanthridines and derivatives [C0000100]
SMILES:	c1cc2c(c3cnc4c5cc6c(cc5C[C@H](c4c13)O)OCO6)OCO2
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442317
KEGG ID:	C09575
EPA CompTox DB:	DTXCID70964286
Plant Metabolite Hub(Pmhub):	MS000020840

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