Mrv1572004261620062D          

 39 38  0  0  0  0            999 V2000
    1.1364    6.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    7.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401    7.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456    8.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470    8.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451    7.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507    6.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488    6.1477    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
    9.0628   -0.0303    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    8.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438    9.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378    7.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438    6.3765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465    5.3775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451    4.5460    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
    0.7401    2.0290    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
    3.3162    3.5163    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  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
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 25  2  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30  3  1  0  0  0  0
 31  4  1  0  0  0  0
 32  6  1  0  0  0  0
 33  7  1  0  0  0  0
 34  9  1  0  0  0  0
 35 10  1  0  0  0  0
 36 12  1  0  0  0  0
 37 13  1  0  0  0  0
 38 15  1  0  0  0  0
 39 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040322

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h3-4,6-7,9-10,12-13,15-16,24,26-27H,2,5,8,11,14,17-23H2,1H3/b4-3-,7-6+,10-9+,13-12-,16-15+

> <INCHI_KEY>
LRBJILYYDLUADN-BCNXYYGJSA-N

> <FORMULA>
C25H40O4

> <MOLECULAR_WEIGHT>
404.591

> <EXACT_MASS>
404.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
48.47887882463421

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (7E,10Z,13E,16E,19Z)-docosa-7,10,13,16,19-pentaenoate

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
5.9398435863333345

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.979619369539542

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.27837284355358

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9827691981262383

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
127.29649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (7E,10Z,13E,16E,19Z)-docosa-7,10,13,16,19-pentaenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
MG(0:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

$$$$