RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0023017
RefMet name	Bonafousine
Systematic name	8-(hydroxymethyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
Synonyms	PubChem Synonyms
Exact mass	564.310041 (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	C35H40N4O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69071 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C35H40N4O3/c1-3-20-16-19-17-35(34(41)42-2)32-24(13-15-38(18-19)33(20)35)22-8-11-28(40)29(30(22)37-32)27-10-9-25-31-23(12- 14-36-25)21-6-4-5-7-26(21)39(27)31/h4-8,11,19-20,25,27,33,36-37,40H,3,9-10,12-18H2,1-2H3/t19-,20-,25+,27+,33-,35+/m0/s1
InChIKey	HLAQOSKRDJCTPZ-BCVSJKHFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC[C@H]1C[C@H]2C[C@]3(c4c(CCN(C2)[C@@H]13)c1ccc(c([C@H]2CC[C@@H]3c5c(CCN3)c3ccccc3n25)c1[nH]4)O)C(=O)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Alkaloids
Sub Class	Other alkaloids
Distribution of Bonafousine 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 Bonafousine
External Links
Pubchem CID	441994
ChEBI ID	3149
KEGG ID	C09050
EPA CompTox	DTXCID50964209
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)