Mrv1652309111718282D          

 51 50  0  0  1  0            999 V2000
   15.0858   -9.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3806   -9.5428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6754   -9.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7910   -9.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9703   -9.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3806  -10.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4962   -9.1358    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.9033   -9.8410    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.0891   -8.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2013   -8.7285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9065   -9.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6117   -8.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3169   -9.1358    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.9097   -9.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9695   -8.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0220   -9.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387   -9.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532   -9.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676   -9.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -9.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3966   -9.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111   -9.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256   -9.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401   -9.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545   -9.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9689   -9.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6834   -9.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3978   -9.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1123   -9.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8269   -9.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5413   -9.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2558   -9.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2558   -8.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9491  -10.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635  -10.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779  -10.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0924  -10.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8069  -10.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5214  -10.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2358  -10.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9504  -10.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649  -10.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3793  -10.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0938  -10.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8082  -10.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5226  -10.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2371  -10.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9517  -10.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6661  -10.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6661  -11.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1501  -10.1228    0.0000 H   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
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  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  2  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 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32  5  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49  6  1  0  0  0  0
 49 50  2  0  0  0  0
  2 51  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008001

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16,18,38H,6-15,17,19-37H2,1-5H3/b18-16-/t38-/m1/s1

> <INCHI_KEY>
IPMVHVDAYPUFKH-WYRBGLKBSA-N

> <FORMULA>
C40H78NO8P

> <MOLECULAR_WEIGHT>
732.023

> <EXACT_MASS>
731.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
89.53704515258478

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(hexadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
7.751874722528251

> <ALOGPS_LOGS>
-7.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7441593091697225

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
216.98170000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(hexadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008001

> <GENERIC_NAME>
PC(16:1(9Z)/16:0)

$$$$