RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0040559
RefMet name	Emodicacid
Systematic name	4,5,7-trihydroxy-9,10-diketo-anthracene-1-carboxylic acid
Synonyms	PubChem Synonyms
Exact mass	300.027005 (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	C15H8O7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	71501 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C15H8O7/c16-5-3-7-10(9(18)4-5)14(20)12-8(17)2-1-6(15(21)22)11(12)13(7)19/h1-4,16-18H,(H,21,22)
InChIKey	CUUCCKPDUGAXQQ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(c2c(c1C(=O)O)C(=O)c1cc(cc(c1C2=O)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Aromatic polyketides
Sub Class	Anthracenes and phenanthrenes
Distribution of Emodicacid 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 Emodicacid
External Links
Pubchem CID	10169
ChEBI ID	165183
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)