RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0161209
RefMet name	Cornexistin
Systematic name	(4R,5S,8S,9Z)-9-ethylidene-5,8-dihydroxy-4-propyl-5,7,8,10-tetrahydro-4H-cyclonona[c]furan-1,3,6-trione
Synonyms	PubChem Synonyms
Exact mass	308.125990 (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	C16H20O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70163 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C16H20O6/c1-3-5-9-13-10(15(20)22-16(13)21)6-8(4-2)11(17)7-12(18)14(9)19/h4,9,11,14,17,19H,3,5-7H2,1-2H3/b8-4-/t9-,11+,14+ /m1/s1
InChIKey	ILMHTGUGRLGMCR-LRIVTRFWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCC[C@@H]1C2=C(C/C(=C/C)/[C@H](CC(=O)[C@H]1O)O)C(=O)OC2=O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Dihydrofurans
Sub Class	Furanones
Distribution of Cornexistin 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 Cornexistin
External Links
Pubchem CID	5281160
ChEBI ID	756
KEGG ID	C08483
NPAtlas DB	NP020646
Spectral data for Cornexistin standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)