RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0029567
RefMet name	Adiantifoline
Systematic name	(6aS)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxy-phenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
Synonyms	PubChem Synonyms
Exact mass	726.351633 (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	C42H50N2O9	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68299 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C42H50N2O9/c1-43-13-11-23-17-32(45-3)34(47-5)20-27(23)29(43)16-25-19-33(46-4)36(49-7)22-31(25)53-37-18-24-15-30-38-26(12- 14-44(30)2)40(50-8)42(52-10)41(51-9)39(38)28(24)21-35(37)48-6/h17-22,29-30H,11-16H2,1-10H3/t29-,30-/m0/s1
InChIKey	UEKRHVIBSZVFQN-KYJUHHDHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CN1CCc2cc(c(cc2[C@@H]1Cc1cc(c(cc1Oc1cc2C[C@H]3c4c(CCN3C)c(c(c(c4c2cc1OC)OC)OC)OC)OC)OC)OC)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tyrosine alkaloids
Sub Class	Aporphine alkaloids
Distribution of Adiantifoline in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Adiantifoline
External Links
Pubchem CID	167937
ChEBI ID	2487
KEGG ID	C09323
EPA CompTox	DTXCID80218323
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)