RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0156513
RefMet name	Retinoyl beta-glucuronide
Systematic name	(2S,3S,4S,5R,6S)-6-{[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms	PubChem Synonyms
Exact mass	476.241020 (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	C26H36O8	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38256 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12 ,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/b9-6+,12-11+,15-8+,16-14+/t20-,21-,22+,23-,25+/m0/s1
InChIKey	MTGFYEHKPMOVNE-NEFMKCFNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C(=C\C=C\C(=C\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)\C)/C=C/C1=C(C)CCCC1(C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	Retinoids
Distribution of Retinoyl beta-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 Retinoyl beta-glucuronide
External Links
Pubchem CID	5281877
LIPID MAPS	LMPR01090051
ChEBI ID	28870
KEGG ID	C11061
HMDB ID	HMDB0003141
Chemspider ID	4445170
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 Retinoyl beta-glucuronide

Rxn ID	KEGG Reaction	Enzyme
R02902	Retinoate + UDP-glucuronate <=> all-trans-Retinoyl-beta-glucuronide + UDP	Retinoate + UDP-glucuronate <=> all-trans-Retinoyl-beta-glucuronide + UDP

Table of KEGG human pathways containing Retinoyl beta-glucuronide

Pathway ID	Human Pathway	# of reactions
hsa00830	Retinol metabolism	1