Mrv0541 05061305432D          

 48 47  0  0  0  0            999 V2000
   -9.9505    1.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7008    4.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2815    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0318    4.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3652    0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1154    5.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6962    0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4464    6.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9436    0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6938    5.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2746   -0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0249    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5220    0.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2723    6.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4384    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1886    5.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6858    1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4360    4.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6021    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3524    4.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2711    2.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0214    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9378    2.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4349    3.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1852    2.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7659    3.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162    2.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133    3.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636    2.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443    3.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946    3.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917    3.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420    2.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012    2.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351    4.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514    3.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228    3.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    3.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064    2.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566    4.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    5.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505    5.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    6.1312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701    3.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877    4.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    2.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    5.3104    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 33  1  0  0  0  0
 39 34  1  0  0  0  0
 40 38  2  0  0  0  0
 41 39  2  0  0  0  0
 45 35  1  0  0  0  0
 45 38  1  0  0  0  0
 46 36  1  0  0  0  0
 47 37  1  0  0  0  0
 47 39  1  0  0  0  0
 48 42  1  0  0  0  0
 48 43  1  0  0  0  0
 48 44  2  0  0  0  0
 48 46  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025088

> <DATABASE_NAME>
chemdb

> <SMILES>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C39H65O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37H,3-4,9-10,15-16,21-36H2,1-2H3,(H2,42,43,44)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-

> <INCHI_KEY>
SCTIGCPAHAZQNF-YTWBPVBXSA-N

> <FORMULA>
C39H65O8P

> <MOLECULAR_WEIGHT>
692.9024

> <EXACT_MASS>
692.441705568

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
80.18192903319057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy}phosphonic acid

> <ALOGPS_LOGP>
8.13

> <JCHEM_LOGP>
11.486272470666666

> <ALOGPS_LOGS>
-6.77

> <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>
-6.744159310865215

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000003

> <JCHEM_REFRACTIVITY>
203.67540000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
9,12,15-Octadecatrienoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester

> <CAS>
94086-57-4

$$$$