Mrv0541 02231222032D          

 59 58  0  0  1  0            999 V2000
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   17.4101   -9.4872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.8205   -9.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5257   -9.0800    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.9329   -9.7852    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   20.2309   -8.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6412   -8.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0516   -9.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4261   -9.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406   -9.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8551   -9.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5695   -9.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7130   -9.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4062  -10.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2386  -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
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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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 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
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 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
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 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
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 33 32  1  0  0  0  0
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 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  2  0  0  0  0
 39 40  1  0  0  0  0
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 46 47  1  0  0  0  0
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 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>
BMDB0008090

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC\C=C/CCCCCCCCCC(=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/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C48H82NO8P/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/h8,10,14,16-17,19-20,22,24-25,29,31,35,37,46H,6-7,9,11-13,15,18,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,25-24-,31-29-,37-35-/t46-/m1/s1

> <INCHI_KEY>
ZEAKXAXFIRHBSN-WDYLLCCDSA-N

> <FORMULA>
C48H82NO8P

> <MOLECULAR_WEIGHT>
832.1403

> <EXACT_MASS>
831.577805117

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
99.02633905771191

> <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,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.90

> <JCHEM_LOGP>
9.136894102528252

> <ALOGPS_LOGS>
-7.44

> <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>
260.48930000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.18e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008090

> <GENERIC_NAME>
PC(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

$$$$