RefMet Compound Details

MW structure	168269 (View MW Metabolite Database details)
RefMet name	Lophotoxin
Systematic name	(1R)-1-hydroxy-4-isopropyl-7-methoxy-1,6-dimethyl-naphthalen-2-one
SMILES	C=C(C)[C@@H]1Cc2c(cc([C@H]3[C@](C)(C[C@@H]4[C@@H]5[C@]([C@H](C1)OC(=O)C)(C(=O)O4)O5)O3)o2)C=O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	416.147120 (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	C22H24O8	View other entries in RefMet with this formula
InChI	InChI=1S/C22H24O8/c1-10(2)12-5-14-13(9-23)6-15(27-14)18-21(4,29-18)8-16-19-22(30-19,20(25)28-16)17(7-12)26-11(3)24/h6,9,12,16-19H, 1,5,7-8H2,2-4H3/t12-,16-,17+,18+,19-,21-,22-/m1/s1
InChIKey	KGRIGHVGXOOCOY-ALYDTWDZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Polyketides
Main Class	Macrolides
Sub Class	Macrolides
Pubchem CID	108179
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)