Mrv0541 02231221572D          

 55 54  0  0  1  0            999 V2000
   17.3788   -9.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6735   -9.7327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9684   -9.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0839   -9.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2632   -9.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6735  -10.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7891   -9.3256    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1962  -10.0308    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.3820   -8.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4942   -8.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1994   -9.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9046   -8.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6098   -9.3256    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.2026  -10.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2624   -8.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3150   -9.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8317   -9.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462   -9.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2606   -9.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9751   -9.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6896   -9.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -9.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1185   -9.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8330   -9.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5474   -9.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -9.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9764   -9.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6909   -9.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4053   -9.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1198   -9.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8343   -9.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487   -9.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487   -8.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840  -10.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983  -10.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130  -10.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5273  -10.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2419  -10.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562  -10.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6708  -10.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852  -10.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0998  -10.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8142  -10.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5288  -10.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2431  -10.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9577  -10.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6721  -10.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3866  -10.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1010  -10.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8156  -10.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5300  -10.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2446  -10.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9589  -10.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9587  -11.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3743  -10.2831    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  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  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 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53  6  1  0  0  0  0
 53 54  2  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008012

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16-17,19-21,42H,6-13,15,18,22-41H2,1-5H3/b16-14-,19-17-,21-20-/t42-/m1/s1

> <INCHI_KEY>
IIGHFIDXVYEMME-ZAEMQJNLSA-N

> <FORMULA>
C44H82NO8P

> <MOLECULAR_WEIGHT>
784.0975

> <EXACT_MASS>
783.577805117

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
95.06337582239499

> <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-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
8.806306069194918

> <ALOGPS_LOGS>
-7.50

> <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>
237.61890000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008012

> <GENERIC_NAME>
PC(16:1(9Z)/20:2(11Z,14Z))

$$$$