Mrv0541 02231222372D          

 61 60  0  0  1  0            999 V2000
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   23.7647   -7.8666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0595   -7.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1751   -7.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3544   -7.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7647   -8.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8802   -7.4595    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.2874   -8.1647    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.4731   -6.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5854   -7.0523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2906   -7.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9958   -7.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7010   -7.4595    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.2938   -8.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3536   -6.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4061   -7.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3504   -7.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7793   -7.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4938   -7.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2083   -7.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227   -7.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6372   -7.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3517   -7.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0662   -7.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7807   -7.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4951   -7.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2096   -7.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9241   -7.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3530   -7.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0675   -7.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7820   -7.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4965   -7.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2109   -7.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9254   -7.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6399   -7.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6399   -6.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4752   -9.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1896   -8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9041   -9.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6186   -8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3331   -9.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0476   -8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7621   -9.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3344   -9.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4779   -9.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0502   -9.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5636   -8.7215    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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 31 32  1  0  0  0  0
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 49 50  1  0  0  0  0
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 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  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>
BMDB0008605

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C50H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,29,31,35,37,48H,6-13,15,17-19,24-28,30,32-34,36,38-47H2,1-5H3/b16-14-,22-20-,23-21-,31-29-,37-35-/t48-/m1/s1

> <INCHI_KEY>
SNCHHPIAZMAWKH-HLFKTMQUSA-N

> <FORMULA>
C50H90NO8P

> <MOLECULAR_WEIGHT>
864.2253

> <EXACT_MASS>
863.640405373

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
105.49751055963358

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
10.749874745861586

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466984

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680168

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
267.45810000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008605

> <GENERIC_NAME>
PC(22:2(13Z,16Z)/20:3(5Z,8Z,11Z))

$$$$