Mrv0541 02231222412D          

 59 58  0  0  1  0            999 V2000
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   23.1557   -8.1122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4506   -7.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5661   -8.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7454   -8.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1557   -8.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2713   -7.7051    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.6784   -8.4102    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.8642   -6.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9764   -7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6816   -7.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3868   -7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0920   -7.7051    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   28.7446   -6.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7972   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4559   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1704   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8848   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5993   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3138   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0282   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7427   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1717   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8862   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6006   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0296   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7441   -8.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4586   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1731   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8875   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3165   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0309   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0309   -6.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2952   -8.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0096   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241   -8.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4386   -9.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8676   -9.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5820   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0110   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4399   -8.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1544   -9.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4413   -9.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4413  -10.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0333   -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  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 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  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38  5  1  0  0  0  0
 38 39  2  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  2  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  2  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  2  0  0  0  0
  6 57  1  0  0  0  0
  2 59  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008664

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-26,28,30,34,36,46H,6-13,18-19,23,27,29,31-33,35,37-45H2,1-5H3/b16-14-,17-15-,22-20-,25-24-,26-21-,30-28-,36-34-/t46-/m1/s1

> <INCHI_KEY>
QSTSWBKMHLOFSW-GBKOJJKOSA-N

> <FORMULA>
C48H82NO8P

> <MOLECULAR_WEIGHT>
832.1403

> <EXACT_MASS>
831.577805117

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
97.7481396776042

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.87

> <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>
1.8550572064424995

> <JCHEM_PKA_STRONGEST_BASIC>
-6.74588811155819

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
260.48930000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008664

> <GENERIC_NAME>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/18:2(9Z,12Z))

$$$$