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M  END
> <ID>
CHEBI:87598

> <NAME>
7alpha-hydroxyestradiol

> <DEFINITION>
A 7α-hydroxy steroid that is 17β-estradiol substituted by an α-hydroxy group at position 7.

> <STAR>
3

> <SYNONYM>
NSC 89844; estra-1,3,5(10)-triene-3,7alpha,17beta-triol; Estra-1,3,5(10)-triene-3,7,17-triol; 7alpha-hydroxyestradiol-17beta; 7alpha-hydroxy-beta-estradiol; 7alpha-hydroxy-17beta-estradiol; (7alpha,17beta)-estra-1,3,5(10)-trien-3,7,17-triol; (7alpha,17beta)-estra-1(10),2,4-triene-3,7,17-triol

> <IUPAC_NAME>
estra-1(10),2,4-triene-3,7alpha,17beta-triol

> <FORMULA>
C18H24O3

> <MASS>
288.382

> <MONOISOTOPIC_MASS>
288.17254

> <CHARGE>
0

> <SMILES>
C1=C2C(C[C@H]([C@]3([C@@]4(CC[C@@H]([C@]4(CC[C@@]32[H])C)O)[H])[H])O)=CC(=C1)O

> <INCHI>
InChI=1S/C18H24O3/c1-18-7-6-13-12-3-2-11(19)8-10(12)9-15(20)17(13)14(18)4-5-16(18)21/h2-3,8,13-17,19-21H,4-7,9H2,1H3/t13-,14+,15-,16+,17-,18+/m1/s1

> <INCHIKEY>
CQPNIWHVQNCXHA-HTPGKPQGSA-N

> <CAS_REGISTRY_NUMBER>
3398-11-6

> <REAXYS_REGISTRY_NUMBER>
2622731

> <CHEMIDPLUS>
3398-11-6

> <PUBMED_CITATION>
12011817; 12865317

$$$$