RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0159951
RefMet name	Palmitoyl glucuronide
Systematic name	1-O-hexadecanoyl-beta-D-glucuronic acid
Synonyms	PubChem Synonyms
Exact mass	432.272320 (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	C22H40O8	View other entries in RefMet with this formula
Molecular descriptors
Molfile	40887 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(23)29-22-19(26)17(24)18(25)20(30-22)21(27)28/h17-20,22,24-26H,2-15H2,1H3 ,(H,27,28)/t17-,18-,19+,20-,22+/m0/s1
InChIKey	VQJIPERBRVAXHC-SXFAUFNYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCC(=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	Organic oxygen compounds
Main Class	Organooxygen compounds
Sub Class	Organooxygen compounds
Distribution of Palmitoyl 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 Palmitoyl glucuronide
External Links
Pubchem CID	9932531
ChEBI ID	166509
KEGG ID	C03033
HMDB ID	HMDB0010331
Chemspider ID	141627
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 Palmitoyl 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 Palmitoyl glucuronide

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