Mrv0541 02231222372D          

 61 60  0  0  1  0            999 V2000
   24.9020   -7.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1968   -8.2595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4916   -7.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6072   -8.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7865   -8.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1968   -9.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3123   -7.8524    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.7195   -8.5576    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.9052   -7.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0175   -7.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7227   -7.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4279   -7.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1331   -7.8524    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.7259   -8.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7857   -6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8382   -8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0680   -8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7825   -7.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4970   -8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2114   -7.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9259   -8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6404   -7.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3548   -7.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0693   -8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7838   -7.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4983   -7.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2128   -8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9272   -7.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6417   -8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3562   -7.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0706   -8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7851   -7.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4996   -8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2141   -7.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9286   -8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6430   -7.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3575   -8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0720   -7.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0720   -7.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9072   -9.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6216   -9.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3362   -9.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0506   -9.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7652   -9.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4795   -9.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1941   -9.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9084   -9.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6231   -9.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3374   -9.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0520   -9.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7664   -9.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4810   -9.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1953   -9.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9099   -9.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6243   -9.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3389   -9.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0533   -9.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4822   -9.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4820  -10.3110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0154   -9.1143    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  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  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 33  1  0  0  0  0
 33 34  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  5  1  0  0  0  0
 38 39  2  0  0  0  0
 40 41  1  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  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  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 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59  6  1  0  0  0  0
 59 60  2  0  0  0  0
  2 61  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008604

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=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/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,48H,6-13,18-19,24-47H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t48-/m1/s1

> <INCHI_KEY>
AGTWPYRVVNKJKX-OARALLPOSA-N

> <FORMULA>
C50H92NO8P

> <MOLECULAR_WEIGHT>
866.2411

> <EXACT_MASS>
865.656055437

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
106.74821351485434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.53

> <JCHEM_LOGP>
11.111796402528253

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
266.34150000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008604

> <GENERIC_NAME>
PC(22:2(13Z,16Z)/20:2(11Z,14Z))

$$$$