RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0204667
RefMet name	Rottlerin
Synonyms	PubChem Synonyms
Exact mass	516.178421 (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	C30H28O8	View other entries in RefMet with this formula
Molecular descriptors
Molfile	26903 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	DEZFNHCVIZBHBI-ZHACJKMWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1c(c(Cc2c(c3C=CC(C)(C)Oc3c(C(=O)/C=C/c3ccccc3)c2O)O)c(c(C(=O)C)c1O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Chalcones
Distribution of Rottlerin 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 Rottlerin
External Links
Pubchem CID	5281847
LIPID MAPS	LMPK12120428
ChEBI ID	8899
KEGG ID	C10721
EPA CompTox	DTXCID40819219
Spectral data for Rottlerin standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)