RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0052862
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
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	87207 (Download molfile/View MW Metabolite Database details)
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
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)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Aromatic polyketides
Sub Class	Depsides and depsidones
Distribution of Fumarprotocetraric acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Fumarprotocetraric acid
External Links
Pubchem CID	5317419
ChEBI ID	144157
Chemspider ID	4476288
Spectral data for Fumarprotocetraric acid standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)