Ketcher 10021715572D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    7.7361   -6.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6021   -6.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7361   -7.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6021   -7.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4681   -6.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3341   -6.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2004   -6.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4681   -7.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3341   -8.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2004   -7.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9325   -7.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7984   -8.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6645   -7.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5305   -8.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3966   -7.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0664   -8.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0664   -9.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6021   -8.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6645   -6.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0664   -6.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0664   -5.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9325   -4.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9326   -3.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6647   -3.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7988   -3.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7988   -2.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  2  5  1  0     0  0
  1  3  1  0     0  0
  3 18  1  0     0  0
 18  8  1  0     0  0
  8  5  1  0     0  0
  2  4  1  6     0  0
  3  4  1  6     0  0
  5  6  1  6     0  0
  6  7  1  0     0  0
  8  9  1  1     0  0
  9 10  2  0     0  0
 10 16  1  0     0  0
 16 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 16 17  1  6     0  0
 13 19  1  0     0  0
  7 20  2  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 25  1  0     0  0
 25 24  1  0     0  0
 25 26  2  0     0  0
M  END
> <ID>
CHEBI:138584

> <NAME>
18-hydroxythromboxane A2

> <DEFINITION>
A thromboxane A that is thromboxane A2 carrying an additional hydroxy substituent at position 18.

> <STAR>
3

> <SYNONYM>
18-hydroxy-TXA2

> <IUPAC_NAME>
(5Z,13E,15S)-9alpha,11alpha-epoxy-15,18-dihydroxythromboxa-5,13-dien-1-oic acid

> <FORMULA>
C20H32O6

> <MASS>
368.465

> <MONOISOTOPIC_MASS>
368.21989

> <CHARGE>
0

> <SMILES>
C1[C@H]2[C@@H]([C@H](O[C@@H]1O2)/C=C/[C@H](CCC(CC)O)O)C/C=C\CCCC(O)=O

> <INCHI>
InChI=1S/C20H32O6/c1-2-14(21)9-10-15(22)11-12-17-16(18-13-20(25-17)26-18)7-5-3-4-6-8-19(23)24/h3,5,11-12,14-18,20-22H,2,4,6-10,13H2,1H3,(H,23,24)/b5-3-,12-11+/t14?,15-,16+,17+,18-,20+/m0/s1

> <INCHIKEY>
BFIKSPBWSHKXFY-XLQYSURASA-N

$$$$