RefMet Compound Details

MW structure	87207 (View MW Metabolite Database details)
RefMet name	Fumarprotocetraric acid
Systematic name	4-[(3-carboxyacryloyl)oxymethyl]-10-formyl-3,9-dihydroxy-6-keto-1,7-dimethyl-benzo[b][1,4]benzodioxepin-2-carboxylic acid
SMILES	Cc1cc(c(C=O)c2c1C(=O)Oc1c(COC(=O)/C=C/C(=O)O)c(c(c(C)c1O2)C(=O)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	472.064180 (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	C22H16O12	View other entries in RefMet with this formula
InChI	InChI=1S/C22H16O12/c1-8-5-12(24)10(6-23)19-15(8)22(31)34-20-11(7-32-14(27)4-3-13(25)26)17(28)16(21(29)30)9(2)18(20)33-19/h3-6,24,2 8H,7H2,1-2H3,(H,25,26)(H,29,30)/b4-3+
InChIKey	VEGGRTFDFMUBPD-ONEGZZNKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Polyketides
Main Class	Phenylpropanoids
Sub Class	Depsides and depsidones
Pubchem CID	5317419
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)