Ketcher 05081720002D 1   1.00000     0.00000     0

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M  END
> <ID>
CHEBI:136980

> <NAME>
2-hydroxy-3-O-methyl estrone

> <DEFINITION>
A 2-hydroxy steroid that is 2-hydroxyestrone in which the hydroxy group at position 3 has been converted to the corresponding methyl ether.

> <STAR>
3

> <SYNONYM>
2OH-3MeOE1; 2-hydroxy-3-methoxy-estrone

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

> <INCHI>
InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(22-2)16(20)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1

> <INCHIKEY>
YBCPNMOFBUWYTP-QPWUGHHJSA-N

> <PUBMED_CITATION>
11559542

$$$$