Ketcher 09041512232D 1   1.00000     0.00000     0

 24 27  0     1  0            999 V2000
    2.1862   -0.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -1.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691    1.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739    0.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970   -1.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    2.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -1.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291   -1.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950   -0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950   -1.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9611   -1.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691    0.6710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970   -0.8290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350    2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -0.8290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739    0.6709    0.0000 O   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
  5 24  1  1     0  0
M  END
> <ID>
CHEBI:87628

> <NAME>
16beta-hydroxyestrone

> <DEFINITION>
A 3-hydroxy steroid that is estrone substituted by a β-hydroxy group at position 16.

> <STAR>
3

> <SYNONYM>
3,16beta-dihydroxy-estra-1,3,5(10)-trien-17-one; 3,16-Dihydroxyestra-1,3,5(10)-trien-17-one; 16beta-hydroxyestrone; 16beta-Hydroxyestrone; 16-Hydroxyestrone; (16beta)-3,16-dihydroxyestra-1,3,5(10)-trien-17-one

> <IUPAC_NAME>
3,16beta-dihydroxyestra-1,3,5(10)-trien-17-one

> <FORMULA>
C18H22O3

> <MASS>
286.366

> <MONOISOTOPIC_MASS>
286.15689

> <CHARGE>
0

> <SMILES>
C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2(C(=O)[C@H]1O)C)[H])[H])[H]

> <INCHI>
InChI=1S/C18H22O3/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/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18+/m1/s1

> <INCHIKEY>
WPOCIZJTELRQMF-LFRCEIEQSA-N

> <CAS_REGISTRY_NUMBER>
966-06-3

> <REAXYS_REGISTRY_NUMBER>
3214336

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST02010046

> <PUBMED_CITATION>
12865317

$$$$