Mrv1572004261605212D          

 30 29  0  0  0  0            999 V2000
  -12.8092    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0947    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0947    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3802    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3802    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6658    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6658    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5224    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9513    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2368    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9513    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2368    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6658    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5224    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0934    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3789   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9513    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2368    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3802    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8079    1.6500    0.0000 H   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  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
 25  6  1  0  0  0  0
 26  8  1  0  0  0  0
 27  9  1  0  0  0  0
 28 10  1  0  0  0  0
 29 12  1  0  0  0  0
 30 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM035412

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6+,12-9+,13-10+

> <INCHI_KEY>
LRPPQRCHCPFBPE-ATELOPIESA-N

> <FORMULA>
C20H34O4

> <MOLECULAR_WEIGHT>
338.488

> <EXACT_MASS>
338.245709575

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.476780565666644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E,8E,14E)-11,12-dihydroxyicosa-5,8,14-trienoic acid

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
4.487470333666667

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.84047490873002

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8197718401081815

> <JCHEM_PKA_STRONGEST_BASIC>
-3.174302440049651

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
101.86839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E,8E,14E)-11,12-dihydroxyicosa-5,8,14-trienoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
11,12-DiHETrE

> <CAS>
192461-95-3

$$$$