Ketcher 09031515302D 1   1.00000     0.00000     0

 24 27  0     1  0            999 V2000
   -0.8661    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370    1.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    3.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982    2.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583   -0.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0     0  0
  3  4  1  0     0  0
  2  5  1  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  1  7  1  0     0  0
  6  8  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  9  3  1  0     0  0
 22  9  1  0     0  0
  9 18  1  1     0  0
  9 10  1  0     0  0
 10  2  1  0     0  0
 10 15  1  0     0  0
 10 19  1  6     0  0
 22 11  1  0     0  0
 14 11  1  0     0  0
 20 12  1  0     0  0
 12 16  1  1     0  0
 12 14  1  0     0  0
 20 13  1  0     0  0
 13 15  1  0     0  0
 22 20  1  0     0  0
 20 21  1  1     0  0
 22 23  1  6     0  0
 11 24  1  6     0  0
M  END
> <ID>
CHEBI:87593

> <NAME>
15alpha-hydroxyestradiol

> <DEFINITION>
A 3-hydroxy steroid that is 17β-estradiol substituted by an α-hydroxy group at position 15.

> <STAR>
3

> <SYNONYM>
estra-1,3,5(10)-triene-3,15alpha,17beta-triol; Estra-1,3,5(10)-triene-3,15alpha,17beta-triol; Estra-1,3,5(10)-triene-3,15alpha,17-triol; 3,15alpha,17beta-trihydroxyestra-1,3,5(10)-triene; 15alpha-Hydroxyestradiol; 15-alpha-hydroxy-17-beta-estradiol; (15alpha,17beta)-estra-1(10),2,4-triene-3,15,17-triol

> <IUPAC_NAME>
estra-1(10),2,4-triene-3,15alpha,17beta-triol

> <FORMULA>
C18H24O3

> <MASS>
288.382

> <MONOISOTOPIC_MASS>
288.17254

> <CHARGE>
0

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

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

> <INCHIKEY>
QVQMPLATUBCZMQ-GVLSGGHMSA-N

> <CAS_REGISTRY_NUMBER>
570-30-9

> <REAXYS_REGISTRY_NUMBER>
2622735

> <CHEMIDPLUS>
570-30-9

> <NIST_CHEMISTRY_WEBBOOK>
570-30-9

> <PUBMED_CITATION>
12011817; 12865317; 150071; 15193266; 4559652; 630454; 956337

$$$$