RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0021463
RefMet name	Calophyllolide
Systematic name	5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-phenylpyrano[2,3-f]chromen-8-one
Synonyms	PubChem Synonyms
Exact mass	416.162375 (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	C26H24O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	23004 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C26H24O5/c1-6-15(2)22(28)21-23(29-5)17-12-13-26(3,4)31-24(17)20-18(14-19(27)30-25(20)21)16-10-8-7-9-11-16/h6-14H,1-5H3/b1 5-6+
InChIKey	PMBLOLOJQZPEND-GIDUJCDVSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C=C(\C)/C(=O)c1c(c2C=CC(C)(C)Oc2c2c(cc(=O)oc12)c1ccccc1)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Neoflavonoids
Distribution of Calophyllolide 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 Calophyllolide
External Links
Pubchem CID	5281392
LIPID MAPS	LMPK12100001
ChEBI ID	3328
KEGG ID	C09158
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)