Marvin  06061317042D          

 26 26  0  0  1  0            999 V2000
    4.7318   -4.7779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7318   -5.5928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0483   -4.3573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0483   -6.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386   -4.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386   -5.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678   -4.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1804   -4.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678   -6.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1775   -5.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5970   -5.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136   -6.0134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0428   -5.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3331   -6.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4885   -5.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7788   -6.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136   -6.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8968   -4.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3257   -4.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6094   -4.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383   -4.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7546   -4.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583   -3.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4672   -4.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483   -3.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025   -6.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  1  7  1  6  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  2  9  1  1  0  0  0
  5  3  1  0  0  0  0
  3 25  1  6  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
 26  6  1  0  0  0  0
  8  7  1  0  0  0  0
 18  8  1  0  0  0  0
 10  9  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 11  1  0  0  0  0
 12 17  1  6  0  0  0
 14 13  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
M  END
> <ID>
CHEBI:73994

> <NAME>
thromboxane B1

> <DEFINITION>
A thromboxane B that is thromboxane B2 in which the double bond at position 5-6 has been reduced to a single bond.

> <STAR>
3

> <SYNONYM>
TXB1; (9S,13E,15S)-9,11,15-trihydroxythrombox-13-en-1-oic acid

> <IUPAC_NAME>
(9beta,13E,15S)-9,11,15-trihydroxythrombox-13-en-1-oic acid

> <FORMULA>
C20H36O6

> <MASS>
372.49620

> <MONOISOTOPIC_MASS>
372.25119

> <CHARGE>
0

> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1CCCCCCC(O)=O

> <INCHI>
InChI=1S/C20H36O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h12-13,15-18,20-22,25H,2-11,14H2,1H3,(H,23,24)/b13-12+/t15-,16-,17-,18+,20?/m0/s1

> <INCHIKEY>
JSDWWNLTJCCSAV-VZBVYBAISA-N

> <REAXYS_REGISTRY_NUMBER>
2510927

$$$$