Mrv0541 02231222152D          

 59 58  0  0  1  0            999 V2000
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   17.9012   -8.2890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1961   -7.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3116   -8.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4909   -8.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0168   -7.8819    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.4240   -8.5870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.6097   -7.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7220   -7.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4271   -7.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1323   -7.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8375   -7.8819    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.4303   -8.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4901   -7.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5427   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4882   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2027   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9172   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6317   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3462   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0606   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7751   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4896   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2041   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9186   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6330   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3475   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0620   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7764   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7764   -7.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261   -9.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0406   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7551   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4695   -9.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1841   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6130   -9.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3275   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7564   -9.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4709   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1854   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8999   -9.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1867  -10.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7886   -8.9376    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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  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
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 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  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  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>
BMDB0008280

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,46H,6-8,10,12-14,16,18-20,22,24-26,28,30-45H2,1-5H3/b11-9-,17-15-,23-21-,29-27-/t46-/m1/s1

> <INCHI_KEY>
DDIJTWRVGORCFN-CWNWGPEUSA-N

> <FORMULA>
C48H88NO8P

> <MOLECULAR_WEIGHT>
838.188

> <EXACT_MASS>
837.624755309

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
102.5311624607418

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.33

> <JCHEM_LOGP>
10.222659072528254

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309192892

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
257.13950000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008280

> <GENERIC_NAME>
PC(20:0/20:4(8Z,11Z,14Z,17Z))

$$$$