
  Mrv0541 08141218162D          

 66 65  0  0  0  0            999 V2000
   11.8465  -10.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3531    1.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9101    3.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4942   -9.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8832    1.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4402    3.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6720   -9.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0610    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6180    3.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3196   -9.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5912    2.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1482    2.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4974   -9.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7690    2.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260    2.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1450   -8.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2992    3.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8562    1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3228   -8.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4770    2.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340    2.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704   -7.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1246    2.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5641    1.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1482   -7.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3024    2.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7958   -6.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9736   -6.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1278    1.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6212   -5.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7754    0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800    0.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -5.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532    0.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578    0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721   -4.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975   -3.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263   -1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499   -4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040   -1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -5.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008   -0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880   -0.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -4.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165   -4.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707   -0.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -1.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1770   -2.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245   -5.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786   -0.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2753   -3.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705   -1.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342   -0.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229   -2.6399    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.8530   -8.9467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0071    3.6668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6816    2.7852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4402   -6.8444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5944    1.5646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165    0.6152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  2  0  0  0  0
 23 20  2  0  0  0  0
 24 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 44 40  1  0  0  0  0
 44 41  1  0  0  0  0
 45 42  1  0  0  0  0
 45 43  1  0  0  0  0
 46 37  1  0  0  0  0
 47 38  1  0  0  0  0
 48 39  1  0  0  0  0
 49 44  1  0  0  0  0
 50 46  2  0  0  0  0
 51 47  2  0  0  0  0
 52 48  2  0  0  0  0
 55 40  1  0  0  0  0
 55 46  1  0  0  0  0
 56 42  1  0  0  0  0
 56 47  1  0  0  0  0
 57 41  1  0  0  0  0
 58 43  1  0  0  0  0
 59 45  1  0  0  0  0
 59 48  1  0  0  0  0
 60 53  1  0  0  0  0
 60 54  2  0  0  0  0
 60 57  1  0  0  0  0
 60 58  1  0  0  0  0
 61 19  1  0  0  0  0
 62 20  1  0  0  0  0
 63 21  1  0  0  0  0
 64 22  1  0  0  0  0
 65 23  1  0  0  0  0
 66 24  1  0  0  0  0
M  CHG  1  53  -1
M  END
> <DATABASE_ID>
M2MDB001706

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCC(=O)OCC(O)COP([O-])(=O)OCC(COC(=O)CCCCC\C([H])=C(/[H])CCCCCC)OC(=O)CCCCC\C([H])=C(/[H])CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H87O11P/c1-4-7-10-13-16-19-22-25-28-31-34-37-46(50)55-40-44(49)41-57-60(53,54)58-43-45(59-48(52)39-36-33-30-27-24-21-18-15-12-9-6-3)42-56-47(51)38-35-32-29-26-23-20-17-14-11-8-5-2/h19-24,44-45,49H,4-18,25-43H2,1-3H3,(H,53,54)/p-1/b22-19+,23-20+,24-21+

> <INCHI_KEY>
GKHYJHGQULCCBX-IKVQWSBMSA-M

> <FORMULA>
C48H86O11P

> <MOLECULAR_WEIGHT>
870.1636

> <EXACT_MASS>
869.590775106

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
105.26985838072699

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({2,3-bis[(7E)-tetradec-7-enoyloxy]propyl phosphonato}oxy)-2-hydroxypropyl (7E)-tetradec-7-enoate

> <ALOGPS_LOGP>
8.79

> <JCHEM_LOGP>
14.104928461666665

> <ALOGPS_LOGS>
-7.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.655609257720396

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.890769243070881

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033610242046

> <JCHEM_POLAR_SURFACE_AREA>
157.71999999999997

> <JCHEM_REFRACTIVITY>
243.5224000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({2,3-bis[(7E)-tetradec-7-enoyloxy]propyl phosphonato}oxy)-2-hydroxypropyl (7E)-tetradec-7-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
