RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0033229
RefMet name	Indole-3-acetyl-N-beta-D-glucose
Systematic name	Indole-3-acetyl beta-D-Glucopyranose
Synonyms	PubChem Synonyms
Exact mass	337.116154 (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	C16H19NO7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	78585 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C16H19NO7/c18-7-11-13(21)14(22)15(23)16(24-11)17-6-8(5-12(19)20)9-3-1-2-4-10(9)17/h1-4,6,11,13-16,18,21-23H,5,7H2,(H,19,2 0)/t11-,13-,14+,15-,16?/m1/s1
InChIKey	MVSQEPAOMLRIRW-YJUJGKJLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccc2c(c1)c(CC(=O)O)cn2C1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	Simple indole alkaloids
Distribution of Indole-3-acetyl-N-beta-D-glucose 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 Indole-3-acetyl-N-beta-D-glucose
External Links
Pubchem CID	25203546
ChEBI ID	165806
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)