Mrv0541 02231222212D          

 55 54  0  0  1  0            999 V2000
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   17.8423   -8.3872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.2527   -8.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9579   -7.9801    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3650   -8.6852    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   20.6630   -7.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0734   -7.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7786   -7.9801    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.3714   -8.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4312   -7.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4837   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2872   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0017   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7162   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4307   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1452   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8596   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5741   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2886   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0030   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7175   -7.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8397   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2687   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9831   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1266   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1278   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7002   -9.0260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  1  4  1  0  0  0  0
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  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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 36  5  1  0  0  0  0
 36 37  2  0  0  0  0
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 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  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  6  1  0  0  0  0
 53 54  2  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008365

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h17,19-21,23,25,28,30,42H,6-16,18,22,24,26-27,29,31-41H2,1-5H3/b19-17-,21-20-,25-23-,30-28-/t42-/m1/s1

> <INCHI_KEY>
VRXRAEQYIWJLSH-OCTHSLKYSA-N

> <FORMULA>
C44H80NO8P

> <MOLECULAR_WEIGHT>
782.0817

> <EXACT_MASS>
781.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
94.2369095671776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.73

> <JCHEM_LOGP>
8.444384412528256

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467632

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219009617128

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
238.73550000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008365

> <GENERIC_NAME>
PC(20:3(5Z,8Z,11Z)/16:1(9Z))

$$$$