RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0053123
RefMet name	Dehydrocycloguanandin
Systematic name	8-hydroxy-2,2-dimethyl-pyrano[3,2-c]xanthen-7-one
Synonyms	PubChem Synonyms
Exact mass	294.089210 (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	C18H14O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70361 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H14O4/c1-18(2)9-8-10-6-7-11-15(20)14-12(19)4-3-5-13(14)21-17(11)16(10)22-18/h3-9,19H,1-2H3
InChIKey	WTSFSOWKXDTLJX-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1(C)C=Cc2ccc3c(=O)c4c(cccc4oc3c2O1)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Aromatic polyketides
Sub Class	Xanthones
Distribution of Dehydrocycloguanandin 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 Dehydrocycloguanandin
External Links
Pubchem CID	5281625
ChEBI ID	4360
KEGG ID	C10055
EPA CompTox	DTXCID40366011
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)