16alpha,17beta-Estriol 16-(beta-D-glucuronide)

Synonyms: 16-Glucuronide-estriol, "Estriol-16-glucosiduronate", "Estriol-16alpha-glucuronide", "Oestriol-16alpha-glucuronide", "Estriol-16alpha-(beta-D-glucuronide)", "16alpha,17beta-Estriol 16-(beta-D-glucuronide)", "CHEBI:766", "3,17beta-Dihydroxy-1,3,5(10)-estratrien-16alpha-yl-beta-D-glucopyranosiduronic acid", "Estriol-16beta-D-glucopyranosiduronic acid", "estra-1,3,5(10)-triene-3,16alpha,17beta-triol 16-D-glucuronide", "Estriol 16alpha-(beta-D-glucuronide)"

Source: 16alpha,17beta-Estriol 16-(beta-D-glucuronide) is an urinary metabolite.

Identifiers:

IUPAC Name: (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
CAS Number: 1852-50-2
PubChem ID: 122281
InChiKey: FQYGGFDZJFIDPU-JRSYHJKYSA-N
Canonical SMILES: CC12CCC3C(C1CC(C2O)OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O

Structural Properties:

Molecular Formula: C₂₄H₃₂O₉
Molecular Weight: 464,500

Pharmacophore Features:

Number of bond donors: 6
Number of bond acceptors: 9
Number of atoms different from hydrogen: 33

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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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