RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0194352
RefMet name	Emodin
Systematic name	1,3,8-trihydroxy-6-methylanthracene-9,10-dione
Synonyms	PubChem Synonyms
Exact mass	270.052825 (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	C15H10O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	27922 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	RHMXXJGYXNZAPX-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1cc2c(c(c1)O)C(=O)c1c(cc(cc1O)O)C2=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 Emodin 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 Emodin
External Links
Pubchem CID	3220
LIPID MAPS	LMPK13040008
ChEBI ID	42223
KEGG ID	C10343
HMDB ID	HMDB0035214
Chemspider ID	3107
MetaCyc ID	CPD-8215
EPA CompTox	DTXCID205231
PhytoHub DB	PHUB002551
NPAtlas DB	NP020090
Spectral data for Emodin standards
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)