RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200913
RefMet name	Oxypaeoniflorin
Systematic name	[(1R,2S,3S,5S,6R,8S)-6-hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate
Synonyms	PubChem Synonyms
Exact mass	496.15808 (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	C23H28O12	View other entries in RefMet with this formula
Molecular descriptors
Molfile	121516 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3 -10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3/t12-,13+,14-,15+,16-,18+,19-,20+,21+,22-,23-/m1/s1
InChIKey	FCHVXNVDFYXLIL-QYDSDWLYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@]12C[C@@]3([C@H]4C[C@@]1([C@]4(COC(=O)c1ccc(cc1)O)[C@H](O2)O3)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C10 isoprenoids
Distribution of Oxypaeoniflorin 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 Oxypaeoniflorin
External Links
Pubchem CID	46882883
ChEBI ID	132789
ChEMBL DB	CHEMBL1078550
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)