RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0160271
RefMet name	Protoaphin aglucone
Systematic name	(1R,1'R,3R,3'R,4S,4'S)-4,4',7,7',9,9',10-heptahydroxy-1,1',3,3'-tetramethyl-3,3',4,4'-tetrahydro-1H,1'H-5,6'-binaphtho[2,3-c]pyran-5',10'-dione
Synonyms	PubChem Synonyms
Exact mass	564.163162 (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	C30H28O11	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50264 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C30H28O11/c1-8-17-23(26(35)10(3)40-8)20(13-5-12(31)6-14(32)19(13)28(17)37)21-15(33)7-16(34)22-24(21)30(39)25-18(29(22)38) 9(2)41-11(4)27(25)36/h5-11,26-27,31-37H,1-4H3/t8-,9-,10-,11-,26-,27-/m1/s1
InChIKey	KLZOEWZFKUESNU-UYFDZFGUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]1c2c(c(c3cc(cc(c3c2O)O)O)c2c(cc(c3c2C(=O)C2=C([C@@H](C)O[C@H](C)[C@H]2O)C3=O)O)O)[C@@H]([C@@H](C)O1)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Lignans
Main Class	Arylnaphthalene lignans
Sub Class	Arylnaphthalene lignans
Distribution of Protoaphin aglucone 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 Protoaphin aglucone
External Links
Pubchem CID	24892735
ChEBI ID	15795
KEGG ID	C02879
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)