RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0039885
RefMet name	Scorpioidin
Systematic name	methyl (3aR,5Z,9E,11aS)-10-methyl-3-methylene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-carboxylate
Synonyms	PubChem Synonyms
Exact mass	276.136160 (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	C16H20O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70874 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C16H20O4/c1-10-5-4-6-12(16(18)19-3)7-8-13-11(2)15(17)20-14(13)9-10/h5,7,13-14H,2,4,6,8-9H2,1,3H3/b10-5+,12-7-/t13-,14+/m1 /s1
InChIKey	OXZSJXCNOUZXAQ-SOVPUBKQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C/1=C\CC/C(=C/C[C@@H]2C(=C)C(=O)O[C@H]2C1)/C(=O)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C15 isoprenoids
Distribution of Scorpioidin 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 Scorpioidin
External Links
Pubchem CID	11953939
ChEBI ID	9060
KEGG ID	C09548
EPA CompTox	DTXCID601076779
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)