trans-3-hydroxycotinine beta-D-glucuronide (CHEBI:133206)

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CHEBI:133206 - trans-3-hydroxycotinine β-D-glucuronide

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ChEBI ID	CHEBI:133206
ChEBI Name	trans-3-hydroxycotinine β-D-glucuronide
Stars
ASCII Name	trans-3-hydroxycotinine beta-D-glucuronide
Definition	A β-D-glucosiduronic acid that is trans-3-hydroxycotinine in which the hydroxy hydrogen is replaced by a β-D-glucuronyl residue.
Last Modified	9 September 2016
Submitter	Steve
Downloads	Molfile

Formula	C16H20N2O8
Net Charge	0
Average Mass	368.342
Monoisotopic Mass	368.12197
SMILES	CN1C(=O)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1c1cccnc1
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+/m0/s1
InChIKey	WALNNKZUGHYSCT-MGKNELHOSA-N

Roles Classification

Biological Roles:

human urinary metabolite Any metabolite (endogenous or exogenous) found in human urine samples.

human xenobiotic metabolite Any human metabolite produced by metabolism of a xenobiotic compound in humans.

ChEBI Ontology

Outgoing Relation(s)
	trans-3-hydroxycotinine β-D-glucuronide (CHEBI:133206) has functional parent trans-3-hydroxycotinine (CHEBI:71182)
	trans-3-hydroxycotinine β-D-glucuronide (CHEBI:133206) has role human urinary metabolite (CHEBI:84087)
	trans-3-hydroxycotinine β-D-glucuronide (CHEBI:133206) has role human xenobiotic metabolite (CHEBI:76967)
	trans-3-hydroxycotinine β-D-glucuronide (CHEBI:133206) is a pyridines (CHEBI:26421)
	trans-3-hydroxycotinine β-D-glucuronide (CHEBI:133206) is a pyrrolidin-2-ones (CHEBI:74223)
	trans-3-hydroxycotinine β-D-glucuronide (CHEBI:133206) is a β-D-glucosiduronic acid (CHEBI:15341)
	trans-3-hydroxycotinine β-D-glucuronide (CHEBI:133206) is conjugate acid of trans-3-hydroxycotinine β-D-glucuronide(1−) (CHEBI:133205)
Incoming Relation(s)
Incoming Relation(s)	trans-3-hydroxycotinine β-D-glucuronide(1−) (CHEBI:133205) is conjugate base of trans-3-hydroxycotinine β-D-glucuronide (CHEBI:133206)

IUPAC Name
(3R,5S)-1-methyl-2-oxo-5-(pyridin-3-yl)pyrrolidin-3-yl β-D-glucopyranosiduronic acid

Synonyms	Source
3-hydroxycotinine glucuronide	ChEBI
3'-Hydroxycotnine-glucuronide	HMDB
trans-3-Hydroxycotinine glucuronide	HMDB
3HC-Gluc	HMDB
trans-3'-Hydroxycotinine-O-glucuronide	ChemIDplus

Manual Xrefs	Databases
HMDB0001204	HMDB

Registry Numbers	Sources
Reaxys:21859433	Reaxys
CAS:132929-88-5	ChemIDplus

Citations