RefMet Compound Details

MW structure	70399 (View MW Metabolite Database details)
RefMet name	Conocurvone
Systematic name	(3R)-7-hydroxy-8-[(3R)-9-[(3R)-7-hydroxy-3-methyl-3-(4-methylpent-3-enyl)-9,10-dioxo-benzo[f]chromen-8-yl]-3-methyl-3-(4-methylpent-3-enyl)-7,10-dioxo-benzo[f]chromen-8-yl]-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromene-9,10-dione
SMILES	CC(=CCC[C@]1(C)C=Cc2c(ccc3c2C(=O)C(=C(C2=C(c4ccc5c(C=C[C@@](C)(CCC=C(C)C)O5)c4C(=O)C2=O)O)C3=O)C2=C(c3ccc4c(C= C[C@@](C)(CCC=C(C)C)O4)c3C(=O)C2=O)O)O1)C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	952.382265 (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	C60H56O11	View other entries in RefMet with this formula
InChI	InChI=1S/C60H56O11/c1-31(2)13-10-25-58(7)28-22-34-40(69-58)19-16-37-43(34)53(64)47(49-52(63)39-18-21-42-36(45(39)55(66)57(49)68)24 -30-60(9,71-42)27-12-15-33(5)6)46(50(37)61)48-51(62)38-17-20-41-35(44(38)54(65)56(48)67)23-29-59(8,70-41)26-11-14-32(3)4/h13-24,28 -30,62-63H,10-12,25-27H2,1-9H3/t58-,59-,60-/m1/s1
InChIKey	RHQKAXXTUCIZNS-UPMPAGDASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organoheterocyclic compounds
Main Class	Naphthopyrans
Sub Class	Naphthopyrans
Pubchem CID	5281731
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)