RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0067351
RefMet name	Ptaeroglycol
Systematic name	5,8-dihydroxy-8-(hydroxymethyl)-2-methyl-9H-pyrano[3,2-h][1]benzoxepin-4-one
Synonyms	PubChem Synonyms
Exact mass	290.079040 (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	C15H14O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69061 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C15H14O6/c1-8-4-10(17)13-12(21-8)5-11-9(14(13)18)2-3-15(19,6-16)7-20-11/h2-5,16,18-19H,6-7H2,1H3
InChIKey	IVVDHMXDSFGHMC-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1cc(=O)c2c(cc3c(C=CC(CO)(CO3)O)c2O)o1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Benzoxepines
Sub Class	Benzoxepines
Distribution of Ptaeroglycol 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 Ptaeroglycol
External Links
Pubchem CID	441981
ChEBI ID	8624
KEGG ID	C09030
EPA CompTox	DTXCID30964202
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)