RefMet Compound Details

MW structure	27913 (View MW Metabolite Database details)
RefMet name	Griseorhodin A
Systematic name	2,3,3',9'-tetrahydroxy-7'-methoxy-6-methylspiro[5,11,14-trioxatetracyclo[8.5.0.03,8.012,15]pentadeca-1(10),2,6,8-tetraene-13,2'-3H-benzo[f][1]benzofuran]-4',5',8'-trione
SMILES	Cc1cc2cc3c(c(c2c(=O)o1)O)OC1(C(c2c(c4C(=O)C=C(C(=O)c4c(c2O1)O)OC)O)O)C1C3O1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	508.064180 (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	C25H16O12	View other entries in RefMet with this formula
InChI	InChI=1S/C25H16O12/c1-6-3-7-4-8-19(17(29)11(7)24(32)34-6)36-25(23-20(8)35-23)22(31)14-16(28)12-9(26)5-10(33-2)15(27)13(12)18(30)21 (14)37-25/h3-5,20,22-23,28-31H,1-2H3
InChIKey	MRNNMFMPNANLHB-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Benzenoids
Main Class	Naphthalenes
Sub Class	Naphthalenes
Pubchem CID	5282051
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)