RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0029924
RefMet name	Phrymarolin I
Systematic name	[(3S,3aS,6S,6aR)-6-(6-methoxy-1,3-benzodioxol-5-yl)-3-[(6-methoxy-1,3-benzodioxol-5-yl)oxy]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate
Synonyms	PubChem Synonyms
Exact mass	488.131862 (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	C24H24O11	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69530 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C24H24O11/c1-12(25)35-24-9-29-22(13-4-17-18(31-10-30-17)5-15(13)26-2)14(24)8-28-23(24)34-21-7-20-19(32-11-33-20)6-16(21)2 7-3/h4-7,14,22-23H,8-11H2,1-3H3/t14-,22?,23+,24-/m1/s1
InChIKey	ZGBQEJGNORPNKC-VYXDCIHLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=O)O[C@]12COC(c3cc4c(cc3OC)OCO4)[C@H]1CO[C@H]2Oc1cc2c(cc1OC)OCO2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Benzodioxoles
Sub Class	Benzodioxoles
Distribution of Phrymarolin I 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 Phrymarolin I
External Links
Pubchem CID	118701427
ChEBI ID	8173
KEGG ID	C10737
EPA CompTox	DTXCID50964441
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)