RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118379
RefMet name	Sorgolactone
Systematic name	(3E,3aR,8S,8bS)-8-methyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one
Synonyms	PubChem Synonyms
Exact mass	316.131075 (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	C18H20O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70225 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H20O5/c1-9-4-3-5-11-7-12-13(18(20)23-16(12)15(9)11)8-21-14-6-10(2)17(19)22-14/h6,8-9,12,14,16H,3-5,7H2,1-2H3/b13-8+/t9 -,12+,14+,16-/m0/s1
InChIKey	KHSREFIWULNDAB-YCUBLIQYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H]1CCCC2=C1[C@@H]1[C@H](C2)/C(=C\O[C@H]2C=C(C)C(=O)O2)/C(=O)O1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	Other Isoprenoids
Distribution of Sorgolactone in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Sorgolactone
External Links
Pubchem CID	5281395
ChEBI ID	9205
KEGG ID	C09186
HMDB ID	HMDB0039607
EPA CompTox	DTXCID801070339
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)