Mrv0541 02231219402D          

 26 26  0  0  1  0            999 V2000
   30.9522  -14.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3811  -18.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5231  -18.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6652  -13.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6666  -17.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9507  -14.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6666  -14.5478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.3811  -14.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3811  -13.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0956  -12.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3798  -15.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0956  -12.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3798  -14.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0942  -15.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5231  -16.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8101  -11.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6666  -17.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2377  -17.8479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.2377  -17.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.9522  -16.6104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.9522  -18.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6652  -14.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0942  -16.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8087  -17.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6666  -15.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9522  -15.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  2 17  1  0  0  0  0
 18  3  1  6  0  0  0
  4 22  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 19 15  1  6  0  0  0
 15 24  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 26  1  1  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003252

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O6/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/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1

> <INCHI_KEY>
XNRNNGPBEPRNAR-JQBLCGNGSA-N

> <FORMULA>
C20H34O6

> <MOLECULAR_WEIGHT>
370.4804

> <EXACT_MASS>
370.23553882

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.25890139237704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
2.9229847416666654

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.371416096016802

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.273003008109369

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8468754969989556

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
101.18440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thromboxane B2

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003252

> <GENERIC_NAME>
Thromboxane B2

$$$$