Mrv0541 02231222222D          

 61 60  0  0  1  0            999 V2000
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   18.3628  -10.4399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6576  -10.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7732  -10.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9525  -10.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3628  -11.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4784  -10.0328    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.8855  -10.7379    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.0713   -9.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1835   -9.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8887  -10.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5939   -9.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2991  -10.0328    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.8919  -10.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9517   -9.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0042  -10.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630  -10.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5209  -10.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2354  -10.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9498  -10.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643  -10.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3788  -10.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933  -10.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8077  -10.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5222  -10.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2367  -10.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9512  -10.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6657  -10.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3801  -10.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0946  -10.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8091  -10.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5235  -10.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2380  -10.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2380   -9.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443  -11.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588  -11.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733  -11.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878  -11.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022  -11.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167  -11.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312  -11.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6456  -11.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7891  -11.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5036  -11.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9325  -11.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6483  -12.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0636  -10.9608    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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  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  2  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  5  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
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 40 41  1  0  0  0  0
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 43 44  2  0  0  0  0
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 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  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>
BMDB0008384

> <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)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C50H86NO8P/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/h14,16,20-23,25,27-28,30-31,33-34,36,48H,6-13,15,17-19,24,26,29,32,35,37-47H2,1-5H3/b16-14-,22-20-,23-21-,27-25-,30-28-,33-31-,36-34-/t48-/m1/s1

> <INCHI_KEY>
CJLBZIJBGKOITN-ZKANAVBMSA-N

> <FORMULA>
C50H86NO8P

> <MOLECULAR_WEIGHT>
860.1935

> <EXACT_MASS>
859.609105245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
102.95713722302817

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
10.026031432528255

> <ALOGPS_LOGS>
-7.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467632

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219016508617

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
269.69130000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008384

> <GENERIC_NAME>
PC(20:3(5Z,8Z,11Z)/22:4(7Z,10Z,13Z,16Z))

$$$$