
  Mrv0541 10101207442D          

 27 26  0  0  0  0            999 V2000
   -2.8579    7.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.9533    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001569

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCC\C=C/CCCCCCCC(=O)OC(CO)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)26-18(16-20)17-25-27(22,23)24/h7-8,18,20H,2-6,9-17H2,1H3,(H2,22,23,24)/b8-7-

> <INCHI_KEY>
OEVKBXAONHVWMU-FPLPWBNLSA-N

> <FORMULA>
C19H37O7P

> <MOLECULAR_WEIGHT>
408.4666

> <EXACT_MASS>
408.22769005

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.37158350672935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropoxy}phosphonic acid

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
4.5965521916666665

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.345670795497991

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3198427043855574

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9837580757427844

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
106.097

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
