Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68735
Common Name:	PR Toxin
Systematic Name:	[(1aR,2R,3R,3'S,3aR,5R,7bS)-3'-formyl-3,3',3a-trimethyl-6-oxo-spiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate
RefMet Name:	PR Toxin
Synonyms:	PR-toxin; AC1L9A5V; C06079 [PubChem Synonyms]
Exact Mass:	320.1260 (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:	C17H20O6
InChIKey:	GSPFUBNBRPVALJ-VIEAGMIOSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Oxepanes [C0001729]
ClassyFire subclass:	Oxepanes [C0001729]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
SMILES:	C[C@H]1[C@H]([C@@H]2[C@H](C3=CC(=O)[C@@]4(C[C@]13C)[C@@](C)(C=O)O4)O2)OC(=O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440907
KEGG ID:	C06079
Plant Metabolite Hub(Pmhub):	MS000018996

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