RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139107
RefMet name	Toonacilin
Systematic name	methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,4R,5S,6R,7aS)-4,5-diacetoxy-3-(3-furyl)-3a-methyl-7-methylene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxo-cyclohex-3-en-1-yl]acetate
Synonyms	PubChem Synonyms
Exact mass	554.251583 (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	C31H38O9	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68351 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C31H38O9/c1-16-25(29(6)11-9-22(34)28(4,5)21(29)14-24(35)36-8)26(38-17(2)32)27(39-18(3)33)30(7)20(19-10-12-37-15-19)13-23- 31(16,30)40-23/h9-12,15,20-21,23,25-27H,1,13-14H2,2-8H3/t20-,21-,23?,25?,26-,27-,29-,30+,31+/m0/s1
InChIKey	RRBQYKQIAKFGIS-UBJOFKODSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C1C([C@@H]([C@@H]([C@@]2(C)[C@@H](CC3[C@]12O3)c1ccoc1)OC(=O)C)OC(=O)C)[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1CC(=O)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C30 isoprenoids
Distribution of Toonacilin 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 Toonacilin
External Links
Pubchem CID	118701130
ChEBI ID	9632
KEGG ID	C08785
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)