Mrv1652303302019562D          

 49 48  0  0  1  0            999 V2000
   27.2091   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4947   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7802   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0657   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3512   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6368   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9223   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2078   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4934   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7789   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0644   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3499   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6355   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9210   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2065   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4921   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   -2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0631   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0302   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -4.9204    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -3.2704    0.0000 H   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  1  0  0  0  0
  8  6  1  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  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 16 18  1  4  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 19 21  1  4  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
 37 47  1  1  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
 37 49  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB000993

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCCC=CCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCCCC=CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H73O8P/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/h14,16-17,19,37H,3-13,15,18,20-36H2,1-2H3,(H2,42,43,44)/t37-/m1/s1

> <INCHI_KEY>
WXGVPSHYGAKQHX-DIPNUNPCSA-N

> <FORMULA>
C39H73O8P

> <MOLECULAR_WEIGHT>
700.9659

> <EXACT_MASS>
700.504305824

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
86.08535620220376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-(octadec-11-enoyloxy)-3-(octadec-9-enoyloxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
9.12

> <JCHEM_LOGP>
12.93395909733333

> <ALOGPS_LOGS>
-7.02

> <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>
119.36000000000003

> <JCHEM_REFRACTIVITY>
199.20900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.67e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(octadec-11-enoyloxy)-3-(octadec-9-enoyloxy)propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000993

> <GENERIC_NAME>
PA(18:1(9Z)/18:1(11Z))

$$$$