RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118074
RefMet name	Paxilline
Systematic name	7-oxabicyclo[4.1.0]hepta-2,4-diene
Synonyms	PubChem Synonyms
Exact mass	435.240959 (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	C27H33NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68078 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8, 14-15,21,23,28,30-31H,9-13H2,1-4H3/t15-,21-,23-,25+,26+,27+/m0/s1
InChIKey	ACNHBCIZLNNLRS-UBGQALKQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)([C@@H]1C(=O)C=C2[C@H](CC[C@]3(C)[C@]4(C)[C@@H](CC[C@@]23O)Cc2c3ccccc3[nH]c42)O1)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Naphthopyrans
Sub Class	Naphthopyrans
Distribution of Paxilline in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Paxilline
External Links
Pubchem CID	105008
ChEBI ID	34907
KEGG ID	C13782
HMDB ID	HMDB0030323
Spectral data for Paxilline standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)