Mrv1572004261618452D          

 63 62  0  0  1  0            999 V2000
   19.0480  -10.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335   -9.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335   -8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190   -8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190   -7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335   -7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480   -7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624   -7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624   -6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947   -6.7618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0467   -3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1901   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947   -8.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5072   -6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -6.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572   -6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -6.0474    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335   -6.4599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480   -8.5224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480   -6.0474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1914   -6.4599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480   -5.2224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9822   -7.4763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612   -4.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 39 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 40 38  1  0  0  0  0
 41 33  1  0  0  0  0
 42 34  1  0  0  0  0
 43 35  1  0  0  0  0
 39 44  1  6  0  0  0
 45 41  2  0  0  0  0
 46 42  2  0  0  0  0
 49 37  1  0  0  0  0
 49 41  1  0  0  0  0
 50 36  1  0  0  0  0
 51 38  1  0  0  0  0
 40 52  1  1  0  0  0
 52 42  1  0  0  0  0
 53 47  1  0  0  0  0
 53 48  2  0  0  0  0
 53 50  1  0  0  0  0
 53 51  1  0  0  0  0
 54 11  1  0  0  0  0
 55 13  1  0  0  0  0
 56 14  1  0  0  0  0
 57 16  1  0  0  0  0
 58 17  1  0  0  0  0
 59 19  1  0  0  0  0
 60 23  1  0  0  0  0
 61 25  1  0  0  0  0
 39 62  1  6  0  0  0
 40 63  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM039877

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)COP(O)(=O)OC[C@@]([H])(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,23,25,39-40,43-44H,3-10,12,15,18,20-22,24,26-38H2,1-2H3,(H,47,48)/b13-11+,16-14+,19-17+,25-23+/t39-,40+/m0/s1

> <INCHI_KEY>
PDVQNXBAJRBGOS-XMACKZOOSA-N

> <FORMULA>
C42H75O10P

> <MOLECULAR_WEIGHT>
771.026

> <EXACT_MASS>
770.509785613

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
90.05231888262263

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(11E)-octadec-11-enoyloxy]-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.95

> <JCHEM_LOGP>
11.267639552666667

> <ALOGPS_LOGS>
-6.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908382

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82

> <JCHEM_REFRACTIVITY>
218.17930000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-2-[(11E)-octadec-11-enoyloxy]-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PG(18:3(6Z,9Z,12Z)/18:1(11Z))

$$$$