PA(18:4(6Z,9Z,12Z,15Z)/20:4(5Z,8Z,11Z,13E)+=O(15))
  Mrv1652309122110022D          

 52 51  0  0  1  0            999 V2000
   -3.8021    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447    0.7720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    1.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9404    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0827    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9077    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6219    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3360    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1610    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8751    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5892    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4142    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1283    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8424    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6674    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3816    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0957    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9378   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6519   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3661   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1911   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9052   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6193   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4443   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1584   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8725   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6975   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4116   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1257   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8399   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8399    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5540   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2681   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9822   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6963   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4105   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  8 10  1  1  0  0  0
  8 11  1  0  0  0  0
  9  8  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0264352

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)(COP(O)(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H63O9P/c1-3-5-7-8-9-10-11-12-13-14-17-20-23-26-30-34-40(43)48-36-39(37-49-51(45,46)47)50-41(44)35-31-27-24-21-18-15-16-19-22-25-29-33-38(42)32-28-6-4-2/h5,7,9-10,12-13,15-17,20-22,24-25,29,33,39H,3-4,6,8,11,14,18-19,23,26-28,30-32,34-37H2,1-2H3,(H2,45,46,47)/b7-5-,10-9-,13-12-,16-15-,20-17-,24-21-,25-22-,33-29+/t39-/m1/s1

> <INCHI_KEY>
TVNAJYHLTVEMIO-FVMLQPGCSA-N

> <FORMULA>
C41H63O9P

> <MOLECULAR_WEIGHT>
730.92

> <EXACT_MASS>
730.420970607

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
83.91470852105653

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-2-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propoxy]phosphonic acid

> <ALOGPS_LOGP>
7.34

> <JCHEM_LOGP>
10.832093908333334

> <ALOGPS_LOGS>
-6.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.343234645632844

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.317406619036631

> <JCHEM_PKA_STRONGEST_BASIC>
-4.585359329485437

> <JCHEM_POLAR_SURFACE_AREA>
136.43

> <JCHEM_REFRACTIVITY>
215.72870000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-2-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0264352

> <GENERIC_NAME>
PA(18:4(6Z,9Z,12Z,15Z)/20:4(5Z,8Z,11Z,13E)+=O(15))

$$$$