RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0046946
RefMet name	Daphnoline
Systematic name	(3aR,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylene-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one
Synonyms	PubChem Synonyms
Exact mass	580.257337 (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	C35H36N2O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68434 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C35H36N2O6/c1-37-13-11-23-18-32(41-3)34(39)35-33(23)27(37)15-20-4-7-24(8-5-20)42-29-16-21(6-9-28(29)38)14-26-25-19-31(43- 35)30(40-2)17-22(25)10-12-36-26/h4-9,16-19,26-27,36,38-39H,10-15H2,1-3H3/t26-,27+/m1/s1
InChIKey	AKGWXHYTRBFUAD-SXOMAYOGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CN1CCc2cc(c(c3c2[C@@H]1Cc1ccc(cc1)Oc1cc(ccc1O)C[C@@H]1c2cc(c(cc2CCN1)OC)O3)O)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Lignans
Main Class	Lignans
Sub Class	Lignans
Distribution of Daphnoline 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 Daphnoline
External Links
Pubchem CID	261477
ChEBI ID	4323
KEGG ID	C09418
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)