RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108606
RefMet name	Acutumidine
Systematic name	4-[4-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1H-imidazol-2-yl]butyl acetate
Synonyms	PubChem Synonyms
Exact mass	383.113567 (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	C18H22ClNO6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69465 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H22ClNO6/c1-24-10-6-12(22)18(14(10)23)11(19)8-17-15(26-3)13(25-2)9(21)7-16(17,18)4-5-20-17/h6,11,14,20,23H,4-5,7-8H2,1 -3H3/t11-,14+,16+,17+,18+/m0/s1
InChIKey	SBALNGLYQFMKPR-NQTWQHAWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COC1=CC(=O)[C@]2([C@H](C[C@@]34C(=C(C(=O)C[C@@]23CCN4)OC)OC)Cl)[C@@H]1O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Alkaloids
Sub Class	Other alkaloids
Distribution of Acutumidine 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 Acutumidine
External Links
Pubchem CID	442840
ChEBI ID	2452
KEGG ID	C10565
EPA CompTox	DTXCID60964417
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)