RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0159967
RefMet name	trans-3-Hydroxycotinine glucuronide
Systematic name	(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R)-1-methyl-2-oxo-5-pyridin-3-ylpyrrolidin-3-yl]oxyoxane-2-carboxylic acid
Synonyms	PubChem Synonyms
Exact mass	368.121966 (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	C16H20N2O8	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37662 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C16H20N2O8/c1-18-8(7-3-2-4-17-6-7)5-9(14(18)22)25-16-12(21)10(19)11(20)13(26-16)15(23)24/h2-4,6,8-13,16,19-21H,5H2,1H3,(H ,23,24)/t8?,9-,10+,11+,12-,13+,16-/m1/s1
InChIKey	WALNNKZUGHYSCT-QBYCBOKUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CN1C(C[C@H](C1=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)c1cccnc1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Carbohydrates
Main Class	Monosaccharides
Sub Class	Sugar acids
Distribution of trans-3-Hydroxycotinine 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 trans-3-Hydroxycotinine glucuronide
External Links
Pubchem CID	53477725
ChEBI ID	133206
KEGG ID	C03033
HMDB ID	HMDB0001204
MetaCyc ID	CPD-2752
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 trans-3-Hydroxycotinine 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 trans-3-Hydroxycotinine glucuronide

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