RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108818
RefMet name	Auramycinone
Systematic name	methyl (1R,2R,4S)-2,4,5,7-tetrahydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Synonyms	PubChem Synonyms
Exact mass	398.100170 (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	C21H18O8	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68395 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H18O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,12,16,22-23,26,2 8H,7H2,1-2H3/t12-,16-,21+/m0/s1
InChIKey	WCKNDRCJQZCZLO-LBJGKRIESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@]1(C[C@@H](c2c(cc3c(C(=O)c4c(cccc4O)C3=O)c2O)[C@H]1C(=O)OC)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Naphthacenes
Sub Class	Tetracenequinones
Distribution of Auramycinone 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 Auramycinone
External Links
Pubchem CID	196523
ChEBI ID	31244
KEGG ID	C12419
EPA CompTox	DTXCID60223450
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)