
  Mrv0541 02231221482D          

 47 46  0  0  1  0            999 V2000
   21.9475   -8.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2724   -8.4083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5973   -8.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6226   -8.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9221   -8.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7456   -9.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8602   -9.2176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0271   -8.4083    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.3200   -9.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0271   -7.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0387   -8.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906   -8.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2051   -7.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9196   -8.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6340   -7.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3485   -8.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0630   -7.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7774   -8.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4919   -7.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2064   -8.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9208   -7.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6353   -8.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3498   -7.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0643   -8.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7787   -7.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4932   -8.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2077   -7.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2077   -7.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8850   -9.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5995   -9.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3140   -9.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0284   -9.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7429   -9.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4574   -9.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1719   -9.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8864   -9.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6008   -9.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3153   -9.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0298   -9.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7442   -9.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4588   -9.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1732   -9.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8877   -9.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6022   -9.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3166   -9.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0311   -9.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0311  -10.4254    0.0000 O   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
  2  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8  4  1  0  0  0  0
 12 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  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
 27  5  1  0  0  0  0
 27 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  2  0  0  0  0
  6 46  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000745

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H69O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35H,3-10,12,14-16,19-34H2,1-2H3,(H2,40,41,42)/b13-11-,18-17-/t35-/m1/s1

> <INCHI_KEY>
YQMUIZXKIKXZHD-UMKNCJEQSA-N

> <FORMULA>
C37H69O8P

> <MOLECULAR_WEIGHT>
672.9127

> <EXACT_MASS>
672.473005696

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
81.34339959186264

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphonic acid

> <ALOGPS_LOGP>
8.78

> <JCHEM_LOGP>
12.044821767333332

> <ALOGPS_LOGS>
-6.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.343234649149876

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3174060830586427

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159310865181

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
190.007

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.00e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
