trihydroxyestrin

[1. An estrogenic metabolite of estradiol, usually the predominant estrogenic metabolite found in urine (especially during pregnancy); epimers at C-16, C-17, or both, are known as 16-epiestriol, 16,17-epiestriol, and 17-epiestriol.

Molecular Formula: C₁₈H₂₄O₃

InChI: InChI=1/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1

InChIKey: InChIKey=PROQIPRRNZUXQM-ZXXIGWHRBN
SMILES: [H][C@]12CC[C@]3(C)[C@@H](O)[C@H](O)C[C@@]3([H])[C@]1([H])CCc4cc(O)ccc24

CAS number 50-27-1

Names:
    Estriol
    ESTRIOL
    estriol
    oestriol
    Prestwick0_001096
    trihydroxyestrin
    Östriol
    (16α,17β)-estra-1,3,5(10)-triene-3,16,17-triol
    (8R,9S,13S,14S,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
    1,3,5(10)-Estratriene-3,16-alpha,17beta-triol
    16α-hydroxyestradiol
    3,16α,17β-trihydroxy-Δ1,3,5-estratriene

Registries:
    PubChem CID 5756
    Beilstein =2508172
    CAS 50-27-1 (from NIST)
    ChEBI 27974
    chemPDB ESL
    Kegg C05141
    PubChem ID 11467124
    PubChem ID 7560