Marvin  11230509182D          

 23 26  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   -0.2714    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
 22 16  1  0  0  0  0
 22 20  1  0  0  0  0
 22  1  1  0  0  0  0
 16 18  1  0  0  0  0
 16  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
  5  1  1  0  0  0  0
 18  6  1  0  0  0  0
 18  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 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  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
 13 14  1  0  0  0  0
 16 17  1  1  0  0  0
 18 19  1  6  0  0  0
 20 21  1  1  0  0  0
 22 23  1  6  0  0  0
M  END
> <ID>
CHEBI:17263

> <NAME>
estrone

> <DEFINITION>
A 17-oxo steroid that is estra-1,3,5(10)-triene substituted by an hydroxy group at position 3 and an oxo group at position 17.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:14220; CHEBI:23971; CHEBI:4870

> <SYNONYM>
oestrone; folliculin; follicular hormone; estrone; Estrone; 3-Hydroxy-1,3,5(10)-estratrien-17-one

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

> <INN>
estrone

> <FORMULA>
C18H22O2

> <MASS>
270.36608

> <MONOISOTOPIC_MASS>
270.16198

> <CHARGE>
0

> <SMILES>
[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21

> <INCHI>
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

> <INCHIKEY>
DNXHEGUUPJUMQT-CBZIJGRNSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1915077

> <CAS_REGISTRY_NUMBER>
53-16-7

> <GMELIN_REGISTRY_NUMBER>
542591

> <REAXYS_REGISTRY_NUMBER>
1915077

> <CHEMIDPLUS>
53-16-7

> <DRUGBANK_ACCESSION>
DB00655

> <KEGG_COMPOUND_ACCESSION>
C00468

> <KEGG_DRUG_ACCESSION>
D00067

> <KNAPSACK_ACCESSION>
C00003663

> <LINCS_ACCESSION>
LSM-3837

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST02010004

> <NIST_CHEMISTRY_WEBBOOK>
53-16-7

> <PDBECHEM_ACCESSION>
J3Z

> <WIKIPEDIA_ACCESSION>
Estrone

> <PUBMED_CITATION>
11786692; 13908815; 15784278; 17447557; 19610377; 23647561; 24390165; 24398390

$$$$