RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137268
RefMet name	Allogibberic acid
Systematic name	[(2S,3R)-3,5-dimethyl-3-vinyl-2,4-dihydropyrrol-2-yl]-(1H-indol-3-yl)methanone
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	69075 (Download molfile/View MW Metabolite Database details)
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
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)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Fluorenes
Sub Class	Fluorenes
Distribution of Allogibberic acid 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 Allogibberic acid
External Links
Pubchem CID	442001
ChEBI ID	2598
KEGG ID	C09061
EPA CompTox	DTXCID00964214
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)