RefMet Compound Details

RefMet ID	RM0160036
MW structure	54516 (View MW Metabolite Database details)
RefMet name	Tetrangomycin
Systematic name	(3R)-3,8-dihydroxy-3-methyl-3,4-dihydrotetraphene-1,7,12(2H)-trione
SMILES	C[C@]1(Cc2ccc3c(c2C(=O)C1)C(=O)c1cccc(c1C3=O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	322.084125 (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	C19H14O5	View other entries in RefMet with this formula
InChI	InChI=1S/C19H14O5/c1-19(24)7-9-5-6-11-16(14(9)13(21)8-19)18(23)10-3-2-4-12(20)15(10)17(11)22/h2-6,20,24H,7-8H2,1H3/t19-/m1/s1
InChIKey	UGEKKXLEYACFTD-LJQANCHMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Polyketides
Main Class	Angucyclines
Sub Class	Angucyclines
Pubchem CID	11738774
ChEBI ID	32211
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)