RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0133212
RefMet name	Tutin
Systematic name	N-(3-chloro-4-methyl-phenyl)-N',N'-diethyl-ethane-1,2-diamine
Synonyms	PubChem Synonyms
Exact mass	294.110338 (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	C15H18O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	156528 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3/t6-,7?,8+,9+,10+,11 -,13-,14+,15-/m0/s1
InChIKey	CCAZWUJBLXKBAY-ULZPOIKGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C(C)[C@H]1[C@@H]2C(=O)O[C@H]1[C@H]([C@@]1(C)[C@@]3(CO3)[C@H]3[C@@H]([C@@]21O)O3)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Lactones
Sub Class	Gamma butyrolactones
Distribution of Tutin 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 Tutin
External Links
Pubchem CID	75729
LIPID MAPS	LMPR0103540004
ChEBI ID	9783
KEGG ID	C09570
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)