RefMet Compound Details

RefMet ID	RM0108866
MW structure	68174 (View MW Metabolite Database details)
RefMet name	Tetracenomycin X
Systematic name	methyl (6aR,7S,10aR)-6a,7,12-trihydroxy-3,8,10a-trimethoxy-1-methyl-6,10,11-trioxo-7H-tetracene-2-carboxylate
SMILES	Cc1c2c(cc3c(c2O)C(=O)[C@@]2(C(=O)C=C([C@H]([C@@]2(C3=O)O)O)OC)OC)cc(c1C(=O)OC)OC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	486.116215 (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	C24H22O11	View other entries in RefMet with this formula
InChI	InChI=1S/C24H22O11/c1-9-15-10(7-12(32-2)16(9)22(30)34-4)6-11-17(18(15)26)21(29)24(35-5)14(25)8-13(33-3)20(28)23(24,31)19(11)27/h6- 8,20,26,28,31H,1-5H3/t20-,23-,24-/m1/s1
InChIKey	QSPIPUXWSNFXCK-AGILITTLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Benzenoids
Main Class	Naphthacenes
Sub Class	Tetracenequinones
Pubchem CID	129395
ChEBI ID	32209
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)