Mrv1572004261620032D          

 31 30  0  0  0  0            999 V2000
    2.4750    7.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050    7.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    7.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    6.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146    6.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    5.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    5.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356    4.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    3.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    2.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254    2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847    2.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    1.8967    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
    0.5847    4.7031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056    5.7944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146    3.9235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    2.8321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    3.2999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    1.1171    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
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 21  2  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26  6  1  0  0  0  0
 27  7  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
M  END
> <DATABASE_ID>
CHEM040306

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,12-13,20,22-23H,2-5,8,11,14-19H2,1H3/b7-6+,10-9+,13-12+

> <INCHI_KEY>
BXAXVVVVPFELOK-YHTMAJSVSA-N

> <FORMULA>
C21H36O4

> <MOLECULAR_WEIGHT>
352.515

> <EXACT_MASS>
352.261359639

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.442047996837225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (6E,9E,12E)-octadeca-6,9,12-trienoate

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
4.885412239666667

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.97961936953455

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.278372843548581

> <JCHEM_PKA_STRONGEST_BASIC>
-2.982769198128425

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
106.65929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (6E,9E,12E)-octadeca-6,9,12-trienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
MG(0:0/18:3(6Z,9Z,12Z)/0:0)

$$$$