RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136329
RefMet name	Ketoprofen glucuronide
Systematic name	(2S,3S,4S,5R,6S)-6-{[2-(3-benzoylphenyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms	PubChem Synonyms
Exact mass	430.126385 (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	C22H22O9	View other entries in RefMet with this formula
Molecular descriptors
Molfile	40890 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H22O9/c1-11(13-8-5-9-14(10-13)15(23)12-6-3-2-4-7-12)21(29)31-22-18(26)16(24)17(25)19(30-22)20(27)28/h2-11,16-19,22,24- 26H,1H3,(H,27,28)/t11?,16-,17-,18+,19-,22-/m0/s1
InChIKey	PBTXSZZKPHBHMA-LYFYOZKASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(c1cccc(c1)C(=O)c1ccccc1)C(=O)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	Benzenoids
Main Class	Benzenes
Sub Class	Benzophenones
Distribution of Ketoprofen 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 Ketoprofen glucuronide
External Links
Pubchem CID	131281
ChEBI ID	165194
KEGG ID	C03033
HMDB ID	HMDB0010334
Chemspider ID	116053
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 Ketoprofen 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 Ketoprofen glucuronide

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