Mrv1572004261620102D          

 40 39  0  0  1  0            999 V2000
   -2.4158    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0158   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5592   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447   -3.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -4.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -0.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.8414    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
 24 27  1  6  0  0  0
 28 25  2  0  0  0  0
 29 23  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
 24 40  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM040352

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCC(=O)OC[C@@]([H])(O)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)29-23-24(27)22-26/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+/t24-/m0/s1

> <INCHI_KEY>
IDSLCYURGAOTOA-DMYJNBFYSA-N

> <FORMULA>
C25H40O4

> <MOLECULAR_WEIGHT>
404.591

> <EXACT_MASS>
404.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
48.21582503753485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,3-dihydroxypropyl (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate

> <ALOGPS_LOGP>
6.04

> <JCHEM_LOGP>
5.9398435863333345

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304317518

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245765321075

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968684336972288

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
127.29649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropyl (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate

> <JCHEM_VEBER_RULE>
0

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

$$$$