RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0037227
RefMet name	Atalaphylline
Systematic name	1,3,5-trihydroxy-2,4-bis(3-methylbut-2-enyl)-10H-acridin-9-one
Synonyms	PubChem Synonyms
Exact mass	379.178359 (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	C23H25NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69494 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C23H25NO4/c1-12(2)8-10-15-20-18(23(28)16(21(15)26)11-9-13(3)4)22(27)14-6-5-7-17(25)19(14)24-20/h5-9,25-26,28H,10-11H2,1-4 H3,(H,24,27)
InChIKey	GLXYKTASIIUSRC-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=CCc1c2c(c(=O)c3cccc(c3[nH]2)O)c(c(CC=C(C)C)c1O)O)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Anthranilic acid alkaloids
Sub Class	Acridone alkaloids
Distribution of Atalaphylline 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 Atalaphylline
External Links
Pubchem CID	442887
ChEBI ID	2903
KEGG ID	C10645
EPA CompTox	DTXCID90283087
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)