RefMet Compound Details

MW structure	69873 (View MW Metabolite Database details)
RefMet name	4-Demethylpremithramycinone
Systematic name	(1S,4aR,12aS)-3-acetyl-1,4,4a,6,7,9-hexahydroxy-12,12a-dihydro-1H-tetracene-2,5-dione
SMILES	CC(=O)C1=C([C@@]2([C@@H](Cc3cc4cc(cc(c4c(c3C2=O)O)O)O)[C@@H](C1=O)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	400.079435 (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	C20H16O9	View other entries in RefMet with this formula
InChI	InChI=1S/C20H16O9/c1-6(21)12-17(26)15(24)10-4-8-2-7-3-9(22)5-11(23)13(7)16(25)14(8)19(28)20(10,29)18(12)27/h2-3,5,10,15,22-25,27,2 9H,4H2,1H3/t10-,15-,20+/m0/s1
InChIKey	DBIXWBXNZRHOIB-KAFSRPFYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Benzenoids
Main Class	Naphthalenes
Sub Class	Naphthols
Pubchem CID	443794
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)