Compound: Estriol 16-glucuronide
SMILES: O=C(O)[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CCc5c4ccc(c5)O)C)[C@H](O)[C@H]([C@@H]1O)O
InChIKey: FQYGGFDZJFIDPU-JRSYHJKYSA-N
Synonyms: Estriol 16-glucuronide, DTXSID30939935, RefChem:591270, DTXCID701767191, 1852-50-2, 16-Glucuronide-estriol, 16alpha,17beta-Estriol 16-(beta-D-glucuronide), Estriol-16beta-D-glucopyranosiduronic acid, Estriol 16|A-(|A-D-glucuronide), (2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid, Estriol-16-Glucuronide, Estriol-16alpha-glucuronide, Estriol-16-glucosiduronate, Oestriol-16alpha-glucuronide, Estriol 16-O-beta-D-Glucuronide, estra-1,3,5(10)-triene-3,16alpha,17beta-triol 16-D-glucuronide, Estriol-16alpha-(beta-D-glucuronide), NSC 93823, Estriol 16?-(?-D-Glucuronide), 3,17beta-Dihydroxy-1,3,5(10)-estratrien-16alpha-yl-beta-D-glucopyranosiduronic acid, CHEBI:766, orb1983477, SCHEMBL2508858, CHEMBL2074802, LMST05010008, Estriol 16|_-(|_-D-Glucuronide), NCGC00485340-01, beta-D-Glucopyranosiduronic acid, (16alpha,17beta)-3,17-dihydroxyestra-1,3,5(10)-trien-16-yl, ME182601, Estriol 16 alpha -( beta -D-glucuronide), HY-113105, CS-0059581, C05504, Estriol 16alpha-(beta-D-glucuronide), >=97%, 16alpha,17beta-Estriol 16-(beta-delta-glucuronide), Q27105354, 1,3,5(10)-Estratrien-3,16-alpha, 17-beta-triol 16-glucosiduronate, 3,17beta-Dihydroxyestra-1(10),2,4-trien-16alpha-yl beta-D-glucopyranosiduronic acid, (2S,3S,4S,5R,6R)-6-(((8R,9S,13S,14S,16R,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-16-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
Theoretical properties:
molecular_formula: C24H32O9
molecular_weight: 464.5 g/mol
exact_mass: 464.20463259 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 3
heavy_atom_count: 33
topological_polar_surface_area: 157 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Estriol 16-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is estriol in which the phenolic hydrogen has been replaced by a beta-D-glucuronyl residue. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a steroid glucosiduronic acid, a member of phenols, a 17beta-hydroxy steroid and a 3-hydroxy steroid. It is functionally related to an estriol. It is a conjugate acid of an estriol 16-O-(beta-D-glucuronide)(1-).
chebi: A steroid glucosiduronic acid that is estriol in which the phenolic hydrogen has been replaced by a β-<small>D</small>-glucuronyl residue.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Estriol sulfate glucuronide, or estriol 3-sulfate 16α-glucuronide, is an endogenous, naturally occurring diconjugated metabolite of estriol. It is generated in the liver from estriol sulfate by UDP-glucuronyltransferase and is eventually excreted in the urine by the kidneys. It occurs in high concentrations during pregnancy along with estriol sulfate and estriol glucuronide, and was a component of the early pharmaceutical estrogens Progynon and Emmenin.