Marvin  12210616402D          

 24 27  0  0  1  0            999 V2000
    1.8036   -0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    1.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -1.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585    2.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390    0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390   -1.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679   -1.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -0.2714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3045    0.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.1411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4100   -0.6839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    0.9661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0189    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    0.1411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0189   -0.6839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679    0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 21 15  1  0  0  0  0
 21 19  1  0  0  0  0
 21  1  1  0  0  0  0
 15 17  1  0  0  0  0
 15  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
  5  1  1  0  0  0  0
 17  6  1  0  0  0  0
 17  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  8 10  1  0  0  0  0
 23 13  1  0  0  0  0
 15 16  1  1  0  0  0
 17 18  1  6  0  0  0
 19 20  1  1  0  0  0
 21 22  1  6  0  0  0
 23 24  1  0  0  0  0
M  END
> <ID>
CHEBI:1156

> <NAME>
2-hydroxyestrone

> <DEFINITION>
A 2-hydroxy steroid that is estrone substituted by a hydroxy group at position 2.

> <STAR>
3

> <SYNONYM>
2-Hydroxyestrone; 2-hydroxyestrone

> <IUPAC_NAME>
2,3-dihydroxyestra-1,3,5(10)-trien-17-one

> <FORMULA>
C18H22O3

> <MASS>
286.36548

> <MONOISOTOPIC_MASS>
286.15689

> <CHARGE>
0

> <SMILES>
[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(O)cc21

> <INCHI>
InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1

> <INCHIKEY>
SWINWPBPEKHUOD-JPVZDGGYSA-N

> <CAS_REGISTRY_NUMBER>
362-06-1

> <REAXYS_REGISTRY_NUMBER>
2221833

> <CHEMIDPLUS>
362-06-1

> <KEGG_COMPOUND_ACCESSION>
C05298

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST02010032

> <PUBMED_CITATION>
11054642; 29713726; 8337235

$$$$