Mrv0541 02251208242D          

 54 53  0  0  1  0            999 V2000
   14.5807   -3.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7242   -3.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1687   -3.6092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2952   -3.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4387   -3.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6320   -4.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1532   -3.1967    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.5658   -3.9112    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.7406   -2.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8677   -2.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5823   -3.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2968   -2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0113   -3.1967    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.5988   -3.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5828   -2.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7257   -3.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7964   -4.3596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202   -3.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346   -3.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491   -3.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636   -3.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5780   -3.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2926   -3.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0070   -3.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7215   -3.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4360   -3.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1505   -3.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8649   -3.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5794   -3.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2939   -3.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0084   -3.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7229   -3.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4373   -3.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1518   -3.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8663   -3.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714   -4.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -4.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003   -4.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148   -4.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6293   -4.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3438   -4.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0583   -4.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7727   -4.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872   -4.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2017   -4.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9162   -4.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6306   -4.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3452   -4.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0596   -4.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7741   -4.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4886   -4.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2030   -4.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9175   -4.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9175   -5.5823    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
 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  2  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
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
  1 35  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  2  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  2  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
  6 53  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0013435

> <DATABASE_NAME>
bmdb

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

> <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/h14-17,20-23,43H,6-13,18-19,24-42H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t43-/m1/s1

> <INCHI_KEY>
XCCONPVPHCCYNF-KPFPPAHTSA-N

> <FORMULA>
C44H82NO7P

> <MOLECULAR_WEIGHT>
768.0981

> <EXACT_MASS>
767.582890495

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
94.22640763711115

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(9Z,12Z)-octadeca-9,12-dien-1-yloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.99

> <JCHEM_LOGP>
8.825180008528257

> <ALOGPS_LOGS>
-7.43

> <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>
238.98090000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-3-[(9Z,12Z)-octadeca-9,12-dien-1-yloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0013435

> <GENERIC_NAME>
PC(o-18:2(9Z,12Z)/18:2(9Z,12Z))

$$$$