Mrv0541 02251208222D          

 50 49  0  0  1  0            999 V2000
   14.8287   -3.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9721   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4167   -3.5793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5431   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6866   -3.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8799   -4.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4010   -3.1667    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.8136   -3.8812    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.9885   -2.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1155   -2.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8300   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5445   -2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2590   -3.1667    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.8465   -3.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8305   -2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9734   -3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0443   -4.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2552   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9697   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6841   -3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3986   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1131   -3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8276   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5420   -3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2565   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9709   -3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6853   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3998   -3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1142   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489   -4.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633   -4.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8777   -4.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0211   -4.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7355   -4.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1644   -4.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5933   -4.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3077   -4.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0222   -4.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7366   -4.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4510   -4.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1655   -4.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1655   -5.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  1  1  0  0  0  0
  3  6  1  6  0  0  0
  5  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
  3 17  1  1  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 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  1  1  0  0  0  0
 32 18  1  0  0  0  0
 33 32  1  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  2  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
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0013404

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,39H,6-16,18,20-38H2,1-5H3/b19-17-/t39-/m1/s1

> <INCHI_KEY>
HJVQHTGUAIETCQ-VEAYGOGPSA-N

> <FORMULA>
C40H80NO7P

> <MOLECULAR_WEIGHT>
718.0395

> <EXACT_MASS>
717.567240431

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
89.96822661300988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
8.132670318528252

> <ALOGPS_LOGS>
-7.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607479245658

> <JCHEM_PKA_STRONGEST_BASIC>
-4.141001335677688

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
217.22710000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0013404

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

$$$$