Mrv0541 02231219092D          

 25 26  0  0  1  0            999 V2000
   -2.9150    0.8813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1994    0.4707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6268    0.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9187    0.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994   -0.3578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4801    0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268   -0.3578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9150   -0.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763   -0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570    0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603    0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377   -0.7419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7871    0.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263   -1.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070    0.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827   -0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601   -0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268    0.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301   -0.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -0.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  6 10  1  0  0  0  0
  9 11  2  0  0  0  0
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 18 20  1  0  0  0  0
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  7  4  1  6  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001452

> <DATABASE_NAME>
bmdb

> <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_IDENTIFIER>
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

> <INCHI_KEY>
DSNBHJFQCNUKMA-SCKDECHMSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.4651

> <EXACT_MASS>
352.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.986578730875166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1S,3R,4S,5S)-3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
4.084688313999998

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.890087909070239

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.273003012940413

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8468755485772634

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
97.67429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thromboxane

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001452

> <GENERIC_NAME>
Thromboxane A2

> <SYNONYMS>
(1S-(1alpha,3alpha,3R*),4beta(Z),5alpha)-7-(3-(3-hydroxy-1-octenyl)-2,6-dioxabicyclo(3.1.1)hept-4-yl)-5-Heptenoate; (1S-(1alpha,3alpha,3R*),4beta(Z),5alpha)-7-(3-(3-hydroxy-1-octenyl)-2,6-dioxabicyclo(3.1.1)hept-4-yl)-5-Heptenoic acid; (5Z)-7-[(1S,3R,4S,5S)-3-[(1E,3S)-3-hydroxy-1-octenyl]-2,6-dioxabicyclo[3.1.1]hept-4-yl]-5-Heptenoate; (5Z)-7-[(1S,3R,4S,5S)-3-[(1E,3S)-3-hydroxy-1-octenyl]-2,6-dioxabicyclo[3.1.1]hept-4-yl]-5-Heptenoic acid; (5Z,13E)-(15S)-9,11-epoxy-15-hydroxythromba-5,13-dienoate; (5Z,13E)-(15S)-9,11-epoxy-15-hydroxythromba-5,13-dienoic acid; (5Z,13E)-(15S)-9-alpha,11-alpha-Epoxy-15-hydroxythromboxa-5,13-dienoate; (5Z,13E)-(15S)-9-alpha,11-alpha-Epoxy-15-hydroxythromboxa-5,13-dienoic acid; (5Z,13E)-(15S)-9a,11a-epoxy-15-Hydroxythromboxa-5,13-dienoate; (5Z,13E)-(15S)-9a,11a-epoxy-15-Hydroxythromboxa-5,13-dienoic acid; (5Z,13E)-(15S)-9alpha,11alpha-epoxy-15-hydroxythromboxa-5,13-dienoate; (5Z,13E)-(15S)-9alpha,11alpha-epoxy-15-hydroxythromboxa-5,13-dienoic acid; (5Z,9alpha,11alpha,13E,15S)-9,11-epoxy-15-hydroxy-Thromboxa-5,13-dien-1-oate; (5Z,9alpha,11alpha,13E,15S)-9,11-epoxy-15-hydroxy-Thromboxa-5,13-dien-1-oic acid; (5Z,9alpha,11alpha,13E,15S)-9,11-Epoxy-15-hydroxythromboxa-5,13-dien-1-oate; (5Z,9alpha,11alpha,13E,15S)-9,11-Epoxy-15-hydroxythromboxa-5,13-dien-1-oic acid; 7-[3-(3-hydroxy-1-octenyl)-2,6-dioxabicyclo[3.1.1]hept-4-yl]-[1S-[1alpha,3alpha(1E,3R*),4beta(Z),5alpha]]-5-Heptenoate; 7-[3-(3-hydroxy-1-octenyl)-2,6-dioxabicyclo[3.1.1]hept-4-yl]-[1S-[1alpha,3alpha(1E,3R*),4beta(Z),5alpha]]-5-Heptenoic acid; 9S,11S-epoxy,15S-hydroxy-thromboxa-5Z,13E-dien-1-oate; 9S,11S-epoxy,15S-hydroxy-thromboxa-5Z,13E-dien-1-oic acid; cid; Rabbit aorta contracting substance; RCS; TXA-2; TXA2

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