RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0030047
RefMet name	Drummondin A
Systematic name	4-[(5,7-dihydroxy-2,2-dimethyl-8-propanoyl-chromen-6-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoyl-cyclohexa-2,4-dien-1-one
Synonyms	PubChem Synonyms
Exact mass	470.194070 (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	C26H30O8	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70614 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C26H30O8/c1-7-15(27)17-20(30)13(19(29)12-9-10-25(3,4)34-22(12)17)11-14-21(31)18(16(28)8-2)24(33)26(5,6)23(14)32/h9-10,29- 32H,7-8,11H2,1-6H3
InChIKey	LHWKHBMFNXXUHX-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCC(=O)c1c(c(CC2=C(C(C)(C)C(=O)C(=C2O)C(=O)CC)O)c(c2C=CC(C)(C)Oc12)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzopyrans
Sub Class	1-benzopyrans
Distribution of Drummondin A 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 Drummondin A
External Links
Pubchem CID	5316970
ChEBI ID	4719
KEGG ID	C09004
EPA CompTox	DTXCID101321402
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)