Estrone glucuronide

Synonyms: Estrone 3-glucuronide, "Estrone beta-D-glucuronide", "Estrone glucuronide", "Estrone b-D-glucuronide", "Estrone-3-glucuronide", "3-hydroxy-estra-1,3,5(10)-trien-17-one 3-D-glucuronide", "Estrone-3-glucosiduronate", "Estrone-3-glucosiduronic acid", "Estrone beta-delta-glucuronide","estrone 3-O-(beta-D-glucuronide)", "17-oxoestra-1,3,5(10)-trien-3-yl ", "A-d-glucopyranosiduronic acid"

Source: Estrone glucuronide is a metabolite of estradiol.

Identifiers:

IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
CAS Number: 2479-90-5
PubChem ID: 115255
InChiKey: FJAZVHYPASAQKM-JBAURARKSA-N
Canonical SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O

Structural Properties:

Molecular Formula: C₂₄H₃₀O₈
Molecular Weight: 446,500

Pharmacophore Features:

Number of bond donors: 4
Number of bond acceptors: 8
Number of atoms different from hydrogen: 32

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Evidence Supporting This Chemical as an Emerging Contaminant

Banjac, Z., Ginebreda, A., Kuzmanovic, M., Marc?, R., Nadal, M., Riera, J. M., & Barcel?, D. (2015). Emission factor estimation of ca. 160 emerging organic microcontaminants by inverse modeling in a Mediterranean river basin (Llobregat, NE Spain). Science of the Total Environment, 520, 241-252.

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