16alpha-hydroxyestrone 3-O-(beta-D-glucuronide) (CHEBI:137488)

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CHEBI:137488 - 16α-hydroxyestrone 3-O-(β-D-glucuronide)

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ChEBI ID	CHEBI:137488
ChEBI Name	16α-hydroxyestrone 3-O-(β-D-glucuronide)
Stars
ASCII Name	16alpha-hydroxyestrone 3-O-(beta-D-glucuronide)
Definition	A steroid glucosiduronic acid that is 16α-hydroxyestrone in which the phenolic hydrogen has been replaced by a β-D-glucuronyl residue.
Last Modified	6 February 2018
Submitter	Steve
Downloads	Molfile

Formula	C24H30O9
Net Charge	0
Average Mass	462.495
Monoisotopic Mass	462.18898
SMILES	[H][C@@]12C[C@@H](O)C(=O)[C@@]1(C)CC[C@]1([H])c3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3CC[C@@]21[H]
InChI	InChI=1S/C24H30O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-20,23,25-28H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,23-,24+/m1/s1
InChIKey	LUVBXKQCOJYEJY-OWYKRJLGSA-N

ChEBI Ontology

Outgoing Relation(s)
	16α-hydroxyestrone 3-O-(β-D-glucuronide) (CHEBI:137488) has functional parent 16α-hydroxyestrone (CHEBI:776)
	16α-hydroxyestrone 3-O-(β-D-glucuronide) (CHEBI:137488) is a 16α-hydroxy steroid (CHEBI:16799)
	16α-hydroxyestrone 3-O-(β-D-glucuronide) (CHEBI:137488) is a 17-oxo steroid (CHEBI:19168)
	16α-hydroxyestrone 3-O-(β-D-glucuronide) (CHEBI:137488) is a secondary α-hydroxy ketone (CHEBI:2468)
	16α-hydroxyestrone 3-O-(β-D-glucuronide) (CHEBI:137488) is a steroid glucosiduronic acid (CHEBI:26763)
	16α-hydroxyestrone 3-O-(β-D-glucuronide) (CHEBI:137488) is a β-D-glucosiduronic acid (CHEBI:15341)
	16α-hydroxyestrone 3-O-(β-D-glucuronide) (CHEBI:137488) is conjugate acid of 16α-hydroxyestrone 3-O-(β-D-glucuronide)(1−) (CHEBI:136635)
Incoming Relation(s)
Incoming Relation(s)	16α-hydroxyestrone 3-O-(β-D-glucuronide)(1−) (CHEBI:136635) is conjugate base of 16α-hydroxyestrone 3-O-(β-D-glucuronide) (CHEBI:137488)

IUPAC Name
16α-hydroxy-17-oxoestra-1,3,5(10)-trien-3-yl β-D-glucopyranosiduronic acid

Registry Numbers	Sources
Reaxys:28631358	Reaxys

Citations