RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0128482
RefMet name	Phellamurin
Systematic name	3,4',5,7-Tetrahydroxy-8-isoprenylflavanone-7-O-beta-D-glucopyranoside
Synonyms	PubChem Synonyms
Exact mass	518.178815 (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	C26H30O11	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68387 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C26H30O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5 -12/h3-7,9,17,19,21-24,26-30,32-34H,8,10H2,1-2H3/t17-,19-,21+,22+,23-,24-,26-/m1/s1
InChIKey	GRDZTDZJQRPNCN-YIANMRPHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=CCc1c(cc(c2C(=O)[C@@H]([C@@H](c3ccc(cc3)O)Oc12)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Flavanonols
Distribution of Phellamurin 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 Phellamurin
External Links
Pubchem CID	193876
ChEBI ID	8048
KEGG ID	C09808
HMDB ID	HMDB0031876
EPA CompTox	DTXCID80220749
Spectral data for Phellamurin standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)