Mrv0541 02241201282D          

 54 53  0  0  1  0            999 V2000
   20.9454   -5.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2402   -5.5365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5350   -5.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6506   -5.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8298   -5.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3557   -5.1294    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.7629   -5.8346    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.9486   -4.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0609   -4.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7660   -5.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4713   -4.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1764   -5.1294    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.7693   -5.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8291   -4.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8816   -5.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5561   -6.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9016   -5.9593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1128   -5.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3957   -5.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6787   -5.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9616   -5.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2446   -5.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5275   -5.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8104   -5.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1048   -5.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3878   -5.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6707   -5.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9536   -5.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2366   -5.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5195   -5.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8025   -5.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0854   -5.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3680   -5.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509   -5.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9335   -5.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6955   -6.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4100   -6.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1245   -6.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8389   -6.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5534   -6.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2679   -6.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9824   -6.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6969   -6.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4113   -6.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1258   -6.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8403   -6.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5547   -6.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2693   -6.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9837   -6.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6982   -6.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4127   -6.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1271   -6.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8416   -6.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8416   -7.4128    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
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  2 16  1  6  0  0  0
  2 17  1  1  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  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
  5 18  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  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  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  2  0  0  0  0
 16 53  1  0  0  0  0
M  CHG  2   7  -1  12   1
M  END
> <DATABASE_ID>
BMDB0011307

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)O[C@]([H])(CO\C=C/CCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,36,39,43H,6-19,21,23-35,37-38,40-42H2,1-5H3/b22-20-,39-36-/t43-/m1/s1

> <INCHI_KEY>
ZOTYCHIFTCFAHC-KOUVQCMKSA-N

> <FORMULA>
C44H86NO7P

> <MOLECULAR_WEIGHT>
772.1299

> <EXACT_MASS>
771.614190623

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
96.78663611017666

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
6.24

> <JCHEM_LOGP>
9.922924023528257

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075588766

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
235.72420000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011307

> <GENERIC_NAME>
PC(P-18:1(9Z)/18:0)

$$$$