Marvin  06270613162D          

 25 26  0  0  1  0            999 V2000
    0.9521   -3.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -3.4851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9521   -4.7226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6666   -4.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   -3.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0955   -3.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -3.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494   -3.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0639   -3.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7784   -3.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4929   -4.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4929   -3.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073   -3.4851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   -4.7226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0955   -5.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389   -4.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534   -5.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679   -4.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3823   -5.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0968   -4.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -5.1351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5244   -5.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -5.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  5  1  0  0  0  0
  1  3  1  0  0  0  0
  3 25  1  0  0  0  0
 25 15  1  0  0  0  0
 15  5  1  0  0  0  0
  2  4  1  6  0  0  0
  3  4  1  6  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  2  0  0  0  0
 17 23  1  0  0  0  0
 23 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  6  0  0  0
M  END
> <ID>
CHEBI:15627

> <NAME>
thromboxane A2

> <DEFINITION>
A thromboxane which is produced by activated platelets and has prothrombotic properties: it stimulates activation of new platelets as well as increases platelet aggregation.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:18589; CHEBI:10915; CHEBI:9575; CHEBI:26993

> <SYNONYM>
TXA2; TXA2; TXA-2; Thromboxane A2; 9S,11S-epoxy,15S-hydroxy-thromboxa-5Z,13E-dien-1-oic acid; (5Z,9alpha,11alpha,13E,15S)-9,11-Epoxy-15-hydroxythromboxa-5,13-dien-1-oic acid; (5Z,13E)-(15S)-9alpha,11alpha-Epoxy-15-hydroxythromboxa-5,13-dienoate

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

> <FORMULA>
C20H32O5

> <MASS>
352.46508

> <MONOISOTOPIC_MASS>
352.22497

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1

> <INCHIKEY>
DSNBHJFQCNUKMA-SCKDECHMSA-N

> <CAS_REGISTRY_NUMBER>
57576-52-0

> <KEGG_COMPOUND_ACCESSION>
C02198

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA03030001

$$$$