Mrv0541 02231222492D          

 63 62  0  0  1  0            999 V2000
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   19.3450   -9.0943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.4606   -8.6872    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.8677   -9.3924    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   22.1657   -8.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5761   -8.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2813   -8.6872    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    9.3610   -9.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1989   -9.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9134  -10.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6278   -9.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4858  -10.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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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 11 12  1  0  0  0  0
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 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
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 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
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 40  5  1  0  0  0  0
 40 41  2  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  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 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>
BMDB0008768

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C52H102NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-28-23-21-19-17-15-13-11-9-7-2/h21,23,50H,6-20,22,24-49H2,1-5H3/b23-21-/t50-/m1/s1

> <INCHI_KEY>
FPTZGKMFUCCQES-ZMGYLBOHSA-N

> <FORMULA>
C52H102NO8P

> <MOLECULAR_WEIGHT>
900.3419

> <EXACT_MASS>
899.734305757

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
115.3435187320523

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-(tetracosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.84

> <JCHEM_LOGP>
13.086698702528253

> <ALOGPS_LOGS>
-7.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
272.19370000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008768

> <GENERIC_NAME>
PC(24:0/20:1(11Z))

$$$$