RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0005543
RefMet name	Roquefortine A
Systematic name	[(6aR,9S,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate
Synonyms	PubChem Synonyms
Exact mass	298.168128 (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	C18H22N2O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	101970 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/t10-,15+ ,17+,18+/m0/s1
InChIKey	GJSSYQDXZLZOLR-QMHBMSAFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2[C@@H]1OC(=O)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	3-Alkylindoles
Distribution of Roquefortine A 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 Roquefortine A
External Links
Pubchem CID	101286186
ChEBI ID	226437
EPA CompTox	DTXCID701285092
NPAtlas DB	NPA017298
Spectral data for Roquefortine A standards
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)