Mrv0541 02231222312D          

 61 60  0  0  1  0            999 V2000
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   24.1084   -7.1595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   26.2239   -6.7523    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.6311   -7.4575    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   26.9291   -6.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6343   -6.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3395   -6.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9809   -6.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4098   -7.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1243   -6.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8388   -6.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2691   -7.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2478   -7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9623   -8.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6781   -8.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8386   -7.7688    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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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 31 32  2  0  0  0  0
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 36  5  1  0  0  0  0
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 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
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 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  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 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59  6  1  0  0  0  0
 59 60  2  0  0  0  0
  2 61  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008512

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C50H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,28,30,34,36,48H,6-8,10,12-14,16,18-20,22,24-27,29,31-33,35,37-47H2,1-5H3/b11-9-,17-15-,23-21-,30-28-,36-34-/t48-/m1/s1

> <INCHI_KEY>
ZOAQJTIRBLFGSD-WWBXXLDESA-N

> <FORMULA>
C50H90NO8P

> <MOLECULAR_WEIGHT>
864.2253

> <EXACT_MASS>
863.640405373

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
105.43645252948602

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(docosanoyloxy)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
10.749874745861586

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467632

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219009617095

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
267.45810000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008512

> <GENERIC_NAME>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:0)

$$$$