30 34  0  0  1  0  0  0  0  0999 V2000
   24.4873  -16.5606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.3060  -17.2390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.4931  -15.2040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.9021  -16.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1306  -16.5430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.3060  -18.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3294  -14.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6801  -14.5373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.4873  -13.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8498  -15.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9436  -17.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1423  -15.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1189  -19.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9378  -18.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624  -16.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624  -19.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5170  -17.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5811  -18.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3940  -19.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697  -17.9173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2943  -15.8706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1189  -17.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1515  -18.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9471  -19.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1578  -17.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7703  -18.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5548  -19.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5487  -20.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7254  -21.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0109  -20.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  1  0     0  0
  3  7  1  0     0  0
  3  8  1  0     0  0
  3  9  1  1     0  0
  4 10  1  0     0  0
  5 11  1  0     0  0
  5 12  1  0     0  0
  6 13  1  0     0  0
 11 14  2  0     0  0
 11 15  1  0     0  0
 14 16  1  0     0  0
 15 17  2  0     0  0
 16 18  2  0     0  0
 18 19  1  0     0  0
  7 12  1  0     0  0
  8 10  2  0     0  0
 13 14  1  0     0  0
 17 18  1  0     0  0
  1 20  1  6     0  0
  2 21  1  1     0  0
  5 22  1  6     0  0
 19 23  1  0     0  0
 23 24  1  0     0  0
 23 25  2  0     0  0
 24 26  2  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 28 29  1  0     0  0
 29 30  2  0     0  0
 24 30  1  0     0  0
M  END
> <ID>
CHEBI:79483

> <NAME>
Estra-1,3,5(10),16-tetraen-3-ol benzoate

> <STAR>
2

> <FORMULA>
C25H26O2

> <MASS>
358.47270

> <MONOISOTOPIC_MASS>
358.19328

> <CHARGE>
0

> <SMILES>
C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)c5ccccc5)ccc34)[C@@H]1CC=C2

> <INCHI>
InChI=1S/C25H26O2/c1-25-14-5-8-23(25)22-11-9-18-16-19(10-12-20(18)21(22)13-15-25)27-24(26)17-6-3-2-4-7-17/h2-7,10,12,14,16,21-23H,8-9,11,13,15H2,1H3/t21-,22-,23+,25+/m1/s1

> <INCHIKEY>
KHAIFVOAJPIDQL-AHCIIZGASA-N

> <KEGG_COMPOUND_ACCESSION>
C14959

$$$$