
  Mrv0541 10101207442D          

 25 24  0  0  0  0            999 V2000
   -2.8579    5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.5243    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.9993    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  2  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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001574

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H33O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(19)24-16(14-18)15-23-25(20,21)22/h7-8,16,18H,2-6,9-15H2,1H3,(H2,20,21,22)/b8-7-

> <INCHI_KEY>
KKNDQWWVDATMLV-FPLPWBNLSA-N

> <FORMULA>
C17H33O7P

> <MOLECULAR_WEIGHT>
380.4135

> <EXACT_MASS>
380.196389922

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.17889058088156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3-hydroxy-2-[(7Z)-tetradec-7-enoyloxy]propoxy}phosphonic acid

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.707414861666668

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.345670795497974

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3198427043855405

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983758075742787

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
96.895

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-[(7Z)-tetradec-7-enoyloxy]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
