RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0155959
RefMet name	Inodxyl glucuronide
Systematic name	(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1H-indol-3-yloxy)oxane-2-carboxylic acid
Synonyms	PubChem Synonyms
Exact mass	309.084852 (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	C14H15NO7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	40875 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8/h1-5,9-12,14-18H,(H,19,20)/t9-,10-,11+,12-,14+/ m0/s1
InChIKey	KUYNOZVWCFXSNE-BYNIDDHOSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccc2c(c1)c(c[nH]2)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Carbohydrates
Main Class	Monosaccharides
Sub Class	Monosaccharides
Distribution of Inodxyl glucuronide 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 Inodxyl glucuronide
External Links
Pubchem CID	2733785
ChEBI ID	145223
KEGG ID	C03033
HMDB ID	HMDB0010319
Chemspider ID	2015556
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Inodxyl glucuronide

Rxn ID	KEGG Reaction	Enzyme
R01383	UDP-glucuronate + ROH <=> UDP + beta-D-Glucuronoside	UDPglucuronate beta-D-glucuronosyltransferase (acceptor-unspecific)
R01478	H2O + beta-D-Glucuronoside <=> D-Glucuronate + Alcohol	beta-D-glucuronoside glucuronosohydrolase

Table of KEGG human pathways containing Inodxyl glucuronide

Pathway ID	Human Pathway	# of reactions
hsa00040	Pentose and glucuronate interconversions	2