Mrv0541 02231222382D          

 63 62  0  0  1  0            999 V2000
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   21.8593   -7.6505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   23.9748   -7.2434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.3820   -7.9486    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   24.6800   -6.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3852   -7.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0904   -6.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7956   -7.2434    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   27.5007   -7.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -7.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5884   -7.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3029   -7.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0173   -7.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7318   -7.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4463   -7.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1608   -7.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8753   -7.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5897   -7.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3042   -7.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0187   -7.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1621   -7.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3055   -7.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7345   -7.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7345   -6.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8553   -8.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5698   -8.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7132   -8.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5600   -8.3483    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
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 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 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
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 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 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61  6  1  0  0  0  0
 61 62  2  0  0  0  0
  2 63  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008615

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=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/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C52H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-23,27,29,33,35,50H,6-8,10,12-13,18-19,24-26,28,30-32,34,36-49H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,23-21-,29-27-,35-33-/t50-/m1/s1

> <INCHI_KEY>
DJXCQMRHNVRYIK-LDUVYKMSSA-N

> <FORMULA>
C52H90NO8P

> <MOLECULAR_WEIGHT>
888.2467

> <EXACT_MASS>
887.640405373

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
106.52730367461551

> <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-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.48

> <JCHEM_LOGP>
10.915168762528252

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159316060262

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
278.89330000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008615

> <GENERIC_NAME>
PC(22:2(13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))

$$$$