Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	169575
Common Name:	picrotin
Systematic Name:	(1S,3S,5R,9S,12R,13S,14R)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
RefMet Name:	Picrotin
Synonyms:	[PubChem Synonyms]
Exact Mass:	310.1053 (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:	C15H18O7
InChIKey:	RYEFFICCPKWYML-YAWGCBLASA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Furopyrans
MoNA MS spectra:	View MS spectra
SMILES:	CC(C)([C@@H]1[C@H]2C(=O)O[C@@H]1C1[C@@]3(C)[C@@]2(C[C@H]2[C@]3(C(=O)O1)O2)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	13104805
Marine Natural Products DB:	CMNPD2772
Plant Metabolite Hub(Pmhub):	MS000173433

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