Mrv0541 02231222002D          

 59 58  0  0  1  0            999 V2000
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   17.6262  -10.3515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9210   -9.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0366  -10.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6262  -11.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7417   -9.9444    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.1489  -10.6495    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   20.4469   -9.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1521   -9.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8573   -9.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2676  -10.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4987   -9.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2132  -10.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9277   -9.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6422  -10.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3566   -9.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0711  -10.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7856   -9.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000  -10.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2145   -9.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9290  -10.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6435   -9.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3580  -10.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0725   -9.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7869  -10.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5014   -9.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5014   -9.1140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077  -11.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222  -11.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367  -11.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4801  -11.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1946  -11.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0525  -11.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9104  -11.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6248  -11.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9117  -12.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3564  -10.9019    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
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 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 17  1  0  0  0  0
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 22 21  1  0  0  0  0
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 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  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  2  0  0  0  0
  5 34  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  1  0  0  0  0
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 41 42  2  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  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>
BMDB0008055

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,35,37,46H,6-13,15,17-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b16-14-,22-20-,25-24-,31-29-,37-35-/t46-/m1/s1

> <INCHI_KEY>
GLPAGCOJQYNMCC-NEEAVLKMSA-N

> <FORMULA>
C48H86NO8P

> <MOLECULAR_WEIGHT>
836.1721

> <EXACT_MASS>
835.609105245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
101.26386116241731

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.37

> <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>
1.8550572063969684

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745836960692002

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
258.25610000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008055

> <GENERIC_NAME>
PC(18:0/22:5(4Z,7Z,10Z,13Z,16Z))

$$$$