
  Mrv0541 10101207442D          

 29 28  0  0  0  0            999 V2000
   -2.8579    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.3822    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.8572    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  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001571

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)28-20(18-22)19-27-29(24,25)26/h7-8,20,22H,2-6,9-19H2,1H3,(H2,24,25,26)/b8-7-

> <INCHI_KEY>
NNLVBQMHODHIDZ-FPLPWBNLSA-N

> <FORMULA>
C21H41O7P

> <MOLECULAR_WEIGHT>
436.5198

> <EXACT_MASS>
436.258990178

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
49.58596025014502

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3-hydroxy-2-[(11Z)-octadec-11-enoyloxy]propoxy}phosphonic acid

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
5.485689521666666

> <ALOGPS_LOGS>
-5.40

> <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>
115.29899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-[(11Z)-octadec-11-enoyloxy]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
