Mrv0541 02231222192D          

 59 58  0  0  1  0            999 V2000
   21.9854   -8.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802   -9.3989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5750   -8.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6906   -9.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8698   -9.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802  -10.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3958   -8.9918    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.8029   -9.6970    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.9886   -8.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1009   -8.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8061   -8.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5113   -8.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2165   -8.9918    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   25.8093   -9.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8692   -8.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9217   -9.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800   -9.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2944   -8.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090   -9.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7234   -8.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4380   -9.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1523   -8.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8670   -8.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5813   -9.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2960   -8.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0103   -8.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7249   -9.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4393   -8.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1539   -9.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8683   -8.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5829   -9.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2972   -8.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0119   -9.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7262   -8.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4408   -9.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1552   -8.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1550   -8.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9904  -10.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7047  -10.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4194  -10.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1337  -10.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8483  -10.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5627  -10.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2773  -10.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9917  -10.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7063  -10.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4207  -10.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1353  -10.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8496  -10.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5643  -10.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2786  -10.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9932  -10.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7076  -10.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4222  -10.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1366  -10.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8512  -10.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5656  -10.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5654  -11.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2265   -9.9789    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  5  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  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  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  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 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  6  1  0  0  0  0
 57 58  2  0  0  0  0
  2 59  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008342

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=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/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,46H,6-13,18-19,24-45H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t46-/m1/s1

> <INCHI_KEY>
AAYOXXRTLLISDA-RCXGQNHQSA-N

> <FORMULA>
C48H88NO8P

> <MOLECULAR_WEIGHT>
838.188

> <EXACT_MASS>
837.624755309

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
102.4154442920875

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
10.222659072528254

> <ALOGPS_LOGS>
-7.51

> <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>
257.13950000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008342

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

$$$$