RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0133205
RefMet name	Picrotin
Systematic name	[(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate
Synonyms	PubChem Synonyms
Exact mass	310.105255 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C15H18O7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	169575 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,1 4-,15+/m1/s1
InChIKey	RYEFFICCPKWYML-YAWGCBLASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
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 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Furopyrans
Sub Class	Furopyrans
Distribution of Picrotin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Picrotin
External Links
Pubchem CID	13104805
ChEBI ID	8205
KEGG ID	C09528
HMDB ID	HMDB0240279
Spectral data for Picrotin standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)