Mrv0541 02241200332D          

 26 25  0  0  0  0            999 V2000
    8.3195   -7.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6050   -7.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905   -7.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1761   -7.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0340   -7.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3195   -6.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4616   -7.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4616   -6.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471   -6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471   -5.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4616   -5.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4616   -4.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1761   -3.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051   -3.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051   -3.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8906   -2.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8907   -1.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051   -1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3196   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0341   -1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7485   -1.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0341   -0.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7485   -2.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4631   -1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1775   -1.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010214

> <DATABASE_NAME>
bmdb

> <SMILES>
CCC(O)C(O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/b4-3-,9-7-,10-8-,15-13-,16-14-

> <INCHI_KEY>
FFXKPSNQCPNORO-MBYQGORISA-N

> <FORMULA>
C22H34O4

> <MOLECULAR_WEIGHT>
362.503

> <EXACT_MASS>
362.245709576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.446698431316385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z,7Z,10Z,13Z,16Z)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
4.6527643503333325

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.878908014274433

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885498413904444

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1445740165922

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
113.3036

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,7Z,10Z,13Z,16Z)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010214

> <GENERIC_NAME>
19,20-DiHDPA

$$$$