Mrv0541 02231222322D          

 59 58  0  0  1  0            999 V2000
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   17.8718   -8.3872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.2822   -8.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4614   -8.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8718   -9.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9873   -7.9801    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3945   -8.6852    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   20.6925   -7.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3977   -7.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1029   -7.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8080   -7.9801    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   23.5132   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1719   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7443   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4588   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8877   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6022   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0312   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7456   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4601   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1746   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8890   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6036   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3180   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0325   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7470   -7.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7257   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4401   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1546   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5836   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2981   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1573  -10.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7886   -9.0849    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
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  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
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 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
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 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>
BMDB0008536

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=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/C48H88NO8P/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/h9,11,15,17,21,26,31,33,46H,6-8,10,12-14,16,18-20,22-25,27-30,32,34-45H2,1-5H3/b11-9-,17-15-,26-21-,33-31-/t46-/m1/s1

> <INCHI_KEY>
LFDYHYAWJHIDTQ-GFEYAWDCSA-N

> <FORMULA>
C48H88NO8P

> <MOLECULAR_WEIGHT>
838.188

> <EXACT_MASS>
837.624755309

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
102.86114143193697

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.37

> <JCHEM_LOGP>
10.222659072528254

> <ALOGPS_LOGS>
-7.52

> <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>
257.13950000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008536

> <GENERIC_NAME>
PC(22:0/18:4(6Z,9Z,12Z,15Z))

$$$$