25 24  0  0  1  0  0  0  0  0999 V2000
   24.9659  -17.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9659  -15.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6315  -15.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8068  -16.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6315  -17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1809  -14.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3961  -15.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7991  -15.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0393  -14.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2545  -15.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4695  -14.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6846  -15.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8997  -14.9404    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   33.6846  -16.9748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1809  -17.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3961  -17.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6111  -17.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8262  -17.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0413  -17.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2564  -17.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4714  -17.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6865  -17.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2017  -13.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2017  -18.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.8900  -14.9800    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  1  5  1  0     0  0
  2  6  1  6     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 12 14  2  0     0  0
  1 15  1  1     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
  3 23  1  6     0  0
  5 24  1  6     0  0
M  CHG  2  13  -1  25   1
M  END
> <ID>
CHEBI:79948

> <NAME>
S 1033

> <STAR>
2

> <SYNONYM>
(5Z,9alpha,11alpha,13E)-9,11-Dihydroxyprosta-5,13-dien-1-oic acid monosodium salt

> <FORMULA>
C20H33NaO4

> <MASS>
360.46340

> <MONOISOTOPIC_MASS>
360.22765

> <CHARGE>
0

> <SMILES>
[Na+].CCCCCC\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O

> <INCHI>
InChI=1S/C20H34O4.Na/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24;/h7,9-10,12,16-19,21-22H,2-6,8,11,13-15H2,1H3,(H,23,24);/q;+1/p-1/b10-7-,12-9+;/t16-,17-,18-,19+;/m1./s1

> <INCHIKEY>
WESGECMANBOOPN-CYMBGFKMSA-M

> <KEGG_COMPOUND_ACCESSION>
C15450

$$$$