Mrv1572004261620052D          

 33 32  0  0  0  0            999 V2000
    6.2556    7.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9856    7.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5257    6.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556    5.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7957    5.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5257    4.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155    4.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754    4.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653    4.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252    5.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151    5.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450    4.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349    4.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    3.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050    2.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349    2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851    1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5257    0.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9856    0.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354    1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3358    0.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0658    1.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    1.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754    0.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953    3.9235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953    6.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851    3.7676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    4.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151    2.9880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    1.8967    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  1  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  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  9  1  0  0  0  0
 29 10  1  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
 32 15  1  0  0  0  0
 33 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040313

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCC(=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/h9-10,12-13,15-16,22,24-25H,2-8,11,14,17-21H2,1H3/b10-9+,13-12+,16-15+

> <INCHI_KEY>
CRSKSGIHJXUIHD-WYTUUNCASA-N

> <FORMULA>
C23H40O4

> <MOLECULAR_WEIGHT>
380.569

> <EXACT_MASS>
380.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
46.63508662991491

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (5E,8E,11E)-icosa-5,8,11-trienoate

> <ALOGPS_LOGP>
5.98

> <JCHEM_LOGP>
5.774549569666667

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.979619367999383

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.278372842011322

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9827691988008223

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
115.8613

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (5E,8E,11E)-icosa-5,8,11-trienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
MG(0:0/20:3(5Z,8Z,11Z)/0:0)

$$$$