Mrv0541 02231219172D          

 25 24  0  0  1  0            999 V2000
   17.5834   -7.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2981   -9.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0125   -7.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0125   -3.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4414   -3.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5834   -8.3957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2981   -8.8082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8691   -8.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0125   -8.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7256  -10.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4403   -9.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1546   -8.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7256  -10.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4403   -8.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7269   -8.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0112  -11.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4414   -8.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4414   -7.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0112  -12.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4414   -5.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4414   -5.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1559   -7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1559   -6.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7269   -4.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7269   -3.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  7  2  1  1  0  0  0
  3  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001965

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-12-9-6-7-10-13-16-19(23)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1H3,(H,23,24)/b7-6-,11-8-,15-12-/t17-,18?,20+/m1/s1

> <INCHI_KEY>
GOHNIXDAQODZKP-OZPSOFALSA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.481

> <EXACT_MASS>
354.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.335260675779125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11S,12R,14Z)-10,11,12-trihydroxyicosa-5,8,14-trienoic acid

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
3.5684741866666663

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.025966849403066

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8197718378208565

> <JCHEM_PKA_STRONGEST_BASIC>
-3.210915777521702

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
103.07589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trioxilin B3

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001965

> <GENERIC_NAME>
Troxilin B3

> <SYNONYMS>
(5Z,8Z,11S,12R,14Z)-10,11,12-trihydroxyicosa-5,8,14-trienoate; (5Z,8Z,11S,12R,14Z)-10,11,12-trihydroxyicosa-5,8,14-trienoic acid; (5Z,8Z,14Z)-(11S,12R)-10,11,12-Trihydroxyeicosa-5,8,14-trienoate; (5Z,8Z,14Z)-(11S,12R)-10,11,12-Trihydroxyeicosa-5,8,14-trienoic acid; (5Z,8Z,14Z)-(11S,12R)-10,11,12-Trihydroxyeicosa-5,8,14-trienoicacid; (5Z,8Z,14Z)-(11S,12R)-10,11,12-Trihydroxyicosa-5,8,14-trienoate; (5Z,8Z,14Z)-(11S,12R)-10,11,12-Trihydroxyicosa-5,8,14-trienoic acid; 10,11S,12R-trihydroxy-5Z,8Z,14Z-eicosatrienoate; 10,11S,12R-trihydroxy-5Z,8Z,14Z-eicosatrienoic acid

$$$$