Mrv0541 02241201252D          

 53 52  0  0  0  0            999 V2000
   22.5569   -3.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8517   -4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1465   -3.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2620   -4.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4413   -4.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8517   -4.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9672   -3.7707    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.3744   -4.4758    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.5601   -3.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6724   -3.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3775   -3.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0828   -3.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7879   -3.7707    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   26.3808   -4.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4406   -2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4931   -4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7242   -3.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0072   -3.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2901   -4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5730   -3.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8560   -4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1389   -3.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4219   -4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7163   -3.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9992   -4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2821   -3.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5650   -4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8480   -3.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1309   -4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4138   -3.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6968   -4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9794   -3.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2623   -4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5448   -3.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9910   -5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7054   -4.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4199   -5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1344   -5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8488   -4.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5634   -5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2778   -5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9924   -4.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7068   -5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4213   -5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1358   -4.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8502   -5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5648   -4.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2792   -5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9937   -4.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7082   -5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4227   -4.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1372   -5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1372   -6.2296    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
  2  6  1  0  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
 18 17  2  0  0  0  0
 19 18  1  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  1  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
  5 17  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  2  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  2  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  2  0  0  0  0
  6 52  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0011246

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCC\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C44H82NO7P/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/h9,11,15,17,21,23,36,39,43H,6-8,10,12-14,16,18-20,22,24-35,37-38,40-42H2,1-5H3/b11-9-,17-15-,23-21-,39-36-

> <INCHI_KEY>
PYVYDRMXPDZRIS-FINMKEMFSA-N

> <FORMULA>
C44H82NO7P

> <MOLECULAR_WEIGHT>
768.0981

> <EXACT_MASS>
767.582890495

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
94.3729204982122

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[2-({3-[(1Z)-octadec-1-en-1-yloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato}oxy)ethyl]azanium

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
9.199080710194918

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075587598

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
237.95740000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl[2-({3-[(1Z)-octadec-1-en-1-yloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato}oxy)ethyl]azanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011246

> <GENERIC_NAME>
PC(P-18:0/18:3(9Z,12Z,15Z))

$$$$