2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide) (CHEBI:36491)

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CHEBI:36491 - 2-methoxy-17β-estradiol 3-O-(β-D-glucuronide)

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ChEBI ID	CHEBI:36491
ChEBI Name	2-methoxy-17β-estradiol 3-O-(β-D-glucuronide)
Stars
ASCII Name	2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)
Definition	A steroid glucosiduronic acid that is 2-methoxy-17β-estradiol having a single β-D-glucuronic acid residue attached at position 3.
Secondary ChEBI IDs	CHEBI:1186, CHEBI:19674
Last Modified	20 July 2017
Submitter	Marcus Ennis
Downloads	Molfile

Formula	C25H34O9
Net Charge	0
Average Mass	478.538
Monoisotopic Mass	478.22028
SMILES	[H][C@@]12CCc3cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]
InChI	InChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1
InChIKey	LLCPFVIBUZJITJ-GVEMAFOVSA-N

Species of Metabolite	Component	Source	Comments
Mus musculus (ncbitaxon:10090)	-	PubMed (19425150)	Source: BioModels - MODEL1507180067

Roles Classification

Biological Role:

mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).

ChEBI Ontology

Outgoing Relation(s)
	2-methoxy-17β-estradiol 3-O-(β-D-glucuronide) (CHEBI:36491) has functional parent 2-methoxy-17β-estradiol (CHEBI:28955)
	2-methoxy-17β-estradiol 3-O-(β-D-glucuronide) (CHEBI:36491) has role mouse metabolite (CHEBI:75771)
	2-methoxy-17β-estradiol 3-O-(β-D-glucuronide) (CHEBI:36491) is a 17β-hydroxy steroid (CHEBI:35343)
	2-methoxy-17β-estradiol 3-O-(β-D-glucuronide) (CHEBI:36491) is a aromatic ether (CHEBI:35618)
	2-methoxy-17β-estradiol 3-O-(β-D-glucuronide) (CHEBI:36491) is a steroid glucosiduronic acid (CHEBI:26763)
	2-methoxy-17β-estradiol 3-O-(β-D-glucuronide) (CHEBI:36491) is a β-D-glucosiduronic acid (CHEBI:15341)
	2-methoxy-17β-estradiol 3-O-(β-D-glucuronide) (CHEBI:36491) is conjugate acid of 2-methoxy-17β-estradiol 3-O-(β-D-glucuronide)(1−) (CHEBI:136974)
Incoming Relation(s)
Incoming Relation(s)	2-methoxy-17β-estradiol 3-O-(β-D-glucuronide)(1−) (CHEBI:136974) is conjugate base of 2-methoxy-17β-estradiol 3-O-(β-D-glucuronide) (CHEBI:36491)

IUPAC Name
17β-hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl β-D-glucopyranosiduronic acid

Synonyms	Source
2-Methoxy-estradiol-17beta 3-glucuronide	KEGG COMPOUND
2-methoxy-17β-estradiol 3-glucuronide	ChEBI
2-methoxy-17β-estradiol 3-O-(β-D-glucuronic acid)	ChEBI
2-methoxy-17β-estradiol 3-O-glucuronide	ChEBI
2-methoxy-17β-estradiol 3-β-glucuronide	ChEBI
(17β)-17-hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl β-D-glucopyranosiduronic acid	ChEBI

Manual Xrefs	Databases
C11131	KEGG COMPOUND
LMST05010009	LIPID MAPS
HMDB0006765	HMDB

Registry Numbers	Sources
Reaxys:20544762	Reaxys

Citations