RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137305
RefMet name	Prostalidin A
Systematic name	9-(6-hydroxy-1,3-benzodioxol-5-yl)-4-methoxy-8H-isobenzofuro[5,6-f][1,3]benzodioxol-6-one
Synonyms	PubChem Synonyms
Exact mass	394.068870 (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	C21H14O8	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69596 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H14O8/c1-24-19-10-2-11-13(6-25-21(11)23)18(9(10)3-17-20(19)29-8-28-17)12-4-15-16(5-14(12)22)27-7-26-15/h2-5,22H,6-8H2, 1H3
InChIKey	SPDGJRPFXFRCMO-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1c2cc3c(COC3=O)c(c2cc2c1OCO2)c1cc2c(cc1O)OCO2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Lignans
Main Class	Arylnaphthalene lignans
Sub Class	Arylnaphthalene lignans
Distribution of Prostalidin 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 Prostalidin A
External Links
Pubchem CID	443016
ChEBI ID	8522
KEGG ID	C10877
EPA CompTox	DTXCID00283134
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)