RefMet Compound Details

MW structure	69075 (View MW Metabolite Database details)
RefMet name	Allogibberic acid
Systematic name	[(2S,3R)-3,5-dimethyl-3-vinyl-2,4-dihydropyrrol-2-yl]-(1H-indol-3-yl)methanone
SMILES	Cc1cccc2[C@H]3CC[C@@]4(C[C@]3(CC4=C)[C@H](c12)C(=O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	284.141245 (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	C18H20O3	View other entries in RefMet with this formula
InChI	InChI=1S/C18H20O3/c1-10-4-3-5-12-13-6-7-18(21)9-17(13,8-11(18)2)15(14(10)12)16(19)20/h3-5,13,15,21H,2,6-9H2,1H3,(H,19,20)/t13-,15- ,17+,18+/m1/s1
InChIKey	IFYWTLQMNWNCFH-WCZJQEMASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Benzenoids
Main Class	Fluorenes
Sub Class	Fluorenes
Pubchem CID	442001
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)