Estradiol-17beta-glucuronide

Synonyms: Estradiol-17beta-glucuronide, "Glucuronosylestradiol", "17beta-estradiol 17-glucosiduronic acid", "17beta-Estradiol 17-(beta-D-glucuronide)", "3-hydroxyestra-1,3,5(10)-trien-17beta-yl beta-D-glucopyranosiduronic acid", "17beta-estradiol-17-(beta-D-glucuronide)", "17", "A-Estradiol 17", "A-D-Glucuronide", "[3H]estradiol-17beta-glucuronide", "[3H]-estradiol-17beta-glucuronide", "Estradiol 17-Glucuronide", "estradiol 17b glucuronide"

Source: Estradiol-17beta-glucuronide is an estrogen metabolite.

Identifiers:

IUPAC Name: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid
CAS Number: 1806-98-0
PubChem ID: 5281887
InChiKey: MTKNDAQYHASLID-QXYWQCSFSA-N
Canonical SMILES: CC12CCC3C(C1CCC2OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O

Structural Properties:

Molecular Formula: C₂₄H₃₂O₈
Molecular Weight: 448,500

Pharmacophore Features:

Number of bond donors: 5
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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