Mrv0541 02241200322D          

 25 24  0  0  0  0            999 V2000
    8.0471   -5.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4596   -4.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4596   -6.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0471   -4.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0471   -6.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4596   -3.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4596   -7.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2846   -3.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0471   -8.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971   -4.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4596   -9.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5221   -4.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0471   -9.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9346   -4.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4596  -10.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0471  -11.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2846  -10.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7596   -4.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5221   -5.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1721   -5.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972   -5.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4097   -6.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2347   -6.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0471   -2.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971   -2.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 24  1  0  0  0  0
  8 25  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010170

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC(O)\C=C\C(\O)=C(\O)C\C=C\CCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O5/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-10-7-5-4-6-8-11-14-20(24)25/h7,10,15-17,21-23H,2-6,8-9,11-14H2,1H3,(H,24,25)/b10-7+,16-15+,19-18-

> <INCHI_KEY>
PBCZCSXKHMNACJ-RWEAINGASA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.481

> <EXACT_MASS>
354.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.70340713195354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8E,11Z,13E)-11,12,15-trihydroxyicosa-8,11,13-trienoic acid

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
4.220680142666667

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.095837524308747

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885796907694836

> <JCHEM_PKA_STRONGEST_BASIC>
-2.858336397441829

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
104.29149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8E,11Z,13E)-11,12,15-trihydroxyicosa-8,11,13-trienoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010170

> <GENERIC_NAME>
11,12,15-TriHETRE

$$$$