RefMet Compound Details

MW structure	71187 (View MW Metabolite Database details)
RefMet name	Indol-3-ylacetyl-myo-inositol L-arabinoside
Systematic name	[(2S,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-cyclohexyl] 2-(1H-indol-3-yl)acetate
SMILES	c1ccc2c(c1)c(CC(=O)OC1[C@H]([C@@H](C([C@@H]([C@H]1O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)c[nH]2   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	469.158411 (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	C21H27NO11	View other entries in RefMet with this formula
InChI	InChI=1S/C21H27NO11/c23-11-7-31-21(18(30)13(11)25)33-20-16(28)14(26)19(15(27)17(20)29)32-12(24)5-8-6-22-10-4-2-1-3-9(8)10/h1-4,6,1 1,13-23,25-30H,5,7H2/t11-,13-,14-,15+,16-,17+,18+,19?,20?,21-/m0/s1
InChIKey	RBVNENAKUTUHCM-KBGLIUAJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	Indolecarboxylic acids
Pubchem CID	46173731
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)