Mrv0541 02231219582D          

 25 24  0  0  0  0            999 V2000
   24.1580  -18.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8726  -21.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0160  -18.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7305  -25.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1595  -25.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4436  -20.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1580  -19.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7291  -19.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0147  -20.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8726  -20.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3001  -19.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5871  -19.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5856  -20.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3015  -20.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0160  -19.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7305  -20.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4450  -19.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1595  -22.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1595  -20.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1595  -23.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1595  -21.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8739  -22.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8739  -21.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4450  -23.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4450  -24.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 15  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 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004694

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC(O)C(O)\C=C\C(O)C\C=C/C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O5/c1-2-3-9-13-18(22)19(23)16-15-17(21)12-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/b6-4-,10-7-,16-15+

> <INCHI_KEY>
YCFPVUKKIWMCJK-LTCHCNGXSA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.481

> <EXACT_MASS>
354.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.29357161148917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,12E)-11,14,15-trihydroxyicosa-5,8,12-trienoic acid

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
3.4125667266666655

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.632888231797587

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771839854425

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8712415624713454

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
103.2299

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,8Z,12E)-11,14,15-trihydroxyicosa-5,8,12-trienoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004694

> <GENERIC_NAME>
11,14,15-THETA

> <SYNONYMS>
(5Z,8Z,12E)-11,14,15-Trihydroxyeicosa-5,8,12-trienoate; (5Z,8Z,12E)-11,14,15-Trihydroxyeicosa-5,8,12-trienoic acid; (5Z,8Z,12E)-11,14,15-Trihydroxyicosa-5,8,12-trienoate; (5Z,8Z,12E)-11,14,15-Trihydroxyicosa-5,8,12-trienoic acid; 11,14,15-trihydroxy-5Z,8Z,12E-eicosatrienoate; 11,14,15-trihydroxy-5Z,8Z,12E-eicosatrienoic acid; 11,14,15-Trihydroxyicosatrienoate; 11,14,15-Trihydroxyicosatrienoic acid

$$$$