Mrv1572004261620052D          

 33 32  0  0  0  0            999 V2000
    3.1180    8.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199    7.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272    7.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    6.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364    6.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383    5.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456    5.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525    4.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438    3.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383    2.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    3.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254    2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180    2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051    2.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996    1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8922    2.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609    0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8646    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6665    1.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0536    0.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6573    2.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4775    2.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8738    1.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328    5.2324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488    6.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346    4.4316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488    3.1731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    3.8595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272    1.6858    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
  6  5  1  0  0  0  0
  7  6  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  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 23  2  0  0  0  0
 27 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28  6  1  0  0  0  0
 29  7  1  0  0  0  0
 30  9  1  0  0  0  0
 31 10  1  0  0  0  0
 32 12  1  0  0  0  0
 33 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040314

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCC(=O)OC(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,22,24-25H,2-5,8,11,14-21H2,1H3/b7-6+,10-9+,13-12+

> <INCHI_KEY>
FHCHFKIVIFQBSC-YHTMAJSVSA-N

> <FORMULA>
C23H40O4

> <MOLECULAR_WEIGHT>
380.569

> <EXACT_MASS>
380.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
46.648913172622095

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (8E,11E,14E)-icosa-8,11,14-trienoate

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
5.774549569666667

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.979619369539545

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.278372843553583

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9827691981262365

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
115.86129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (8E,11E,14E)-icosa-8,11,14-trienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
MG(0:0/20:3(8Z,11Z,14Z)/0:0)

$$$$