
  Mrv0541 02241201212D          

 34 33  0  0  1  0            999 V2000
   21.3022   -6.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6271   -6.9762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9520   -6.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9773   -6.9762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2768   -6.9762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1003   -7.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6524   -6.5864    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.2627   -5.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0422   -7.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3275   -6.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2148   -7.7855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6713   -7.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3858   -8.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3858   -8.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873   -6.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018   -6.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4163   -6.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1307   -6.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8452   -6.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5597   -6.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2741   -6.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9887   -6.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7031   -6.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4176   -6.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1321   -6.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8465   -6.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5610   -6.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2755   -6.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9900   -6.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7045   -6.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4190   -6.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1334   -6.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8479   -6.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5624   -6.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
  2 11  1  1  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
  6 13  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  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34  5  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000816

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCOC[C@]([H])(COP(=O)(O)O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H43O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-22-25(32-24(2)26)23-31-33(27,28)29/h7-8,10-11,13-14,16-17,25H,3-6,9,12,15,18-23H2,1-2H3,(H2,27,28,29)/b8-7-,11-10-,14-13-,17-16-/t25-/m1/s1

> <INCHI_KEY>
LTIFQHVEGFEXBJ-NTNVCBRRSA-N

> <FORMULA>
C25H43O7P

> <MOLECULAR_WEIGHT>
486.5785

> <EXACT_MASS>
486.274640242

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
53.68603303402186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-(acetyloxy)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraen-1-yloxy]propoxy]phosphonic acid

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
6.110982887999999

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.344968841121865

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3191426773965036

> <JCHEM_PKA_STRONGEST_BASIC>
-4.140954207896084

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
137.2477

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(acetyloxy)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraen-1-yloxy]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
