Mrv0541 02231220212D          

 26 26  0  0  0  0            999 V2000
   23.1586  -11.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0151  -12.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8731  -12.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4441   -8.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0137  -11.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7282  -10.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7296  -11.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7296  -12.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4441  -10.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4441  -12.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0151  -10.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1586  -12.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4441  -10.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3006  -11.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1586   -9.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5862  -10.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1586   -8.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8716  -11.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8731   -8.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1572  -10.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4427  -11.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8731   -7.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5875   -7.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7282  -10.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5875   -6.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3021   -5.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 24  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005099

> <DATABASE_NAME>
bmdb

> <SMILES>
CC\C=C\CC(O)\C=C\C1OC(O)CC(O)C1C\C=C\CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O6/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/h3-4,6-7,12-13,15-18,20-22,25H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3+,7-4+,13-12+

> <INCHI_KEY>
OYPPJMLKAYYWHH-OHVJZDGFSA-N

> <FORMULA>
C20H32O6

> <MOLECULAR_WEIGHT>
368.4645

> <EXACT_MASS>
368.219888756

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.94223568388804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-7-{4,6-dihydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dien-1-yl]oxan-3-yl}hept-5-enoic acid

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.5610630849999994

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.37123862910908

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2730030081079535

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8709181849364587

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
102.301

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thromboxane B3

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005099

> <GENERIC_NAME>
Thromboxane B3

> <SYNONYMS>
(5Z,9a,13E,15S,17Z)-9,11,15-trihydroxy-Thromboxa-5,13,17-trien-1-oate; (5Z,9a,13E,15S,17Z)-9,11,15-trihydroxy-Thromboxa-5,13,17-trien-1-oic acid; 9S,11,15S-trihydroxy-thromboxa-5Z,13E,17Z-trien-1-oate; 9S,11,15S-trihydroxy-thromboxa-5Z,13E,17Z-trien-1-oic acid; TXB3; [2R(1E,3S,5Z),3S(Z),4S]-[partial]-7-[tetrahydro-4,6-dihydroxy-2-(3-hydroxy-1,5-octadienyl)-2H-pyran-3-yl]-5-Heptenoate; [2R(1E,3S,5Z),3S(Z),4S]-[partial]-7-[tetrahydro-4,6-dihydroxy-2-(3-hydroxy-1,5-octadienyl)-2H-pyran-3-yl]-5-Heptenoic acid

$$$$