Mrv0541 02231222352D          

 59 58  0  0  1  0            999 V2000
   19.0680   -8.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3628   -9.3006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6576   -8.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7732   -9.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9525   -9.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3628  -10.1148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4784   -8.8935    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.8855   -9.5986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.0713   -8.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1835   -8.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8887   -8.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5939   -8.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2991   -8.8935    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.8919   -9.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9517   -8.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0042   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9498   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3788   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8077   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5222   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2367   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6656   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3801   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0946   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8091   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5235   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2380   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2380   -8.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167  -10.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6456  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3601  -10.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0746  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7891  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5036  -10.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2181  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9325  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6470  -10.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3615  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0760  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6483  -10.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6483  -11.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3385  -10.0376    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  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
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  2  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  2  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  2  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  2  0  0  0  0
  6 57  1  0  0  0  0
  2 59  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008568

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-22,26,31,33,46H,6-8,10,12-14,16,18-19,23-25,27-30,32,34-45H2,1-5H3/b11-9-,17-15-,22-20-,26-21-,33-31-/t46-/m1/s1

> <INCHI_KEY>
UCKDHIBTSOLZAW-OMGITNNSSA-N

> <FORMULA>
C48H86NO8P

> <MOLECULAR_WEIGHT>
836.1721

> <EXACT_MASS>
835.609105245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
102.09201018497511

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(13Z)-docos-13-enoyloxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.30

> <JCHEM_LOGP>
9.860737415861585

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160237391373

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
258.25610000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008568

> <GENERIC_NAME>
PC(22:1(13Z)/18:4(6Z,9Z,12Z,15Z))

$$$$