Mrv1572004261620042D          

 33 32  0  0  0  0            999 V2000
   -4.2761    3.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462    2.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0061    2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2761    1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259    1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858    0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    0.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    1.5849    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
   -3.1959    2.5203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0862    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558    1.8967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558   -0.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457    2.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    0.9612    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  2  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  3  1  0  0  0  0
 27  4  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>
CHEM040308

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O4/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/h3-4,6-7,9-10,12-13,20,22-23H,2,5,8,11,14-19H2,1H3/b4-3+,7-6+,10-9+,13-12+

> <INCHI_KEY>
WNCUAIVHPMNYAK-GFRMADBLSA-N

> <FORMULA>
C21H34O4

> <MOLECULAR_WEIGHT>
350.499

> <EXACT_MASS>
350.245709575

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
41.95671925487092

> <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,15E)-octadeca-6,9,12,15-tetraenoate

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
4.523490583000001

> <ALOGPS_LOGS>
-4.76

> <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>
107.77589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
MG(0:0/18:4(6Z,9Z,12Z,15Z)/0:0)

$$$$