Ketcher 07201713492D 1   1.00000     0.00000     0

 25 28  0     1  0            999 V2000
    4.3080   -6.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -7.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080   -5.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -4.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8958   -5.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588   -6.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -8.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169   -4.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588   -7.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073   -6.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073   -8.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732   -6.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732   -7.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   -8.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -6.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -5.9484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -6.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -7.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -4.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -6.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -7.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073   -9.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733   -9.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 16  1  0     0  0
 22 20  1  0     0  0
 22  1  1  0     0  0
 16 18  1  0     0  0
 16  2  1  0     0  0
 20  3  1  0     0  0
 20  4  1  0     0  0
  5  1  1  0     0  0
 18  6  1  0     0  0
 18  7  1  0     0  0
  2  8  1  0     0  0
  3  9  2  0     0  0
  6 10  2  0     0  0
  6 11  1  0     0  0
 10 12  1  0     0  0
 11 13  2  0     0  0
 12 14  2  0     0  0
 14 15  1  0     0  0
  3  5  1  0     0  0
  4  7  1  0     0  0
  8 10  1  0     0  0
 13 14  1  0     0  0
 16 17  1  1     0  0
 18 19  1  6     0  0
 20 21  1  1     0  0
 22 23  1  6     0  0
 12 24  1  0     0  0
 24 25  1  0     0  0
M  END
> <ID>
CHEBI:136972

> <NAME>
4-methoxyestrone

> <DEFINITION>
A 17-oxo steroid that is estrone in which the hydrogen at position 4 has been replaced by a methoxy group.

> <STAR>
3

> <SYNONYM>
4-methoxyestrone; 4-MeOE1; 4-Hydroxyestrone-4-methyl ether

> <IUPAC_NAME>
3-hydroxy-4-methoxyestra-1,3,5(10)-trien-17-one

> <FORMULA>
C19H24O3

> <MASS>
300.393

> <MONOISOTOPIC_MASS>
300.17254

> <CHARGE>
0

> <SMILES>
C1[C@]2([C@]3([C@@](C4=C(C(=C(O)C=C4)OC)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]

> <INCHI>
InChI=1S/C19H24O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,20H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,19+/m1/s1

> <INCHIKEY>
PUEXVLNGOBYUEW-BFDPJXHCSA-N

> <CAS_REGISTRY_NUMBER>
58562-33-7

> <REAXYS_REGISTRY_NUMBER>
3153470

> <CHEMIDPLUS>
58562-33-7

> <WIKIPEDIA_ACCESSION>
4-Methoxyestrone

> <PUBMED_CITATION>
15472229; 21488127; 21561814; 23319542; 26134484; 26908437; 27269377; 28219710; 6288541

$$$$