Mrv0541 02231222202D          

 63 62  0  0  1  0            999 V2000
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   21.6138  -10.1943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.6138  -11.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7293   -9.7872    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.1365  -10.4924    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.3222   -9.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4345   -9.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1397   -9.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8449   -9.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5500   -9.7872    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   26.1429  -10.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2008   -9.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151  -10.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6298   -9.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3441   -9.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0587  -10.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7730   -9.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4876  -10.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2020   -9.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3456  -10.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4888   -9.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4663  -11.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809  -11.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6098  -11.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243  -11.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0387  -11.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4677  -11.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1821  -11.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8967  -11.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7545  -11.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5993  -10.8332    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
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 12 13  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 36  5  1  0  0  0  0
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 48 49  1  0  0  0  0
 49 50  1  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 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>
BMDB0008356

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C52H98NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53(3,4)5)48-58-51(54)44-42-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,50H,6-14,16,18-19,24-49H2,1-5H3/b17-15-,22-20-,23-21-/t50-/m1/s1

> <INCHI_KEY>
NIODVPKQYQPBHO-OSGOGHEWSA-N

> <FORMULA>
C52H98NO8P

> <MOLECULAR_WEIGHT>
896.3102

> <EXACT_MASS>
895.703005629

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
112.28794146781621

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.82

> <JCHEM_LOGP>
12.36285538919492

> <ALOGPS_LOGS>
-7.58

> <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>
274.42690000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008356

> <GENERIC_NAME>
PC(20:2(11Z,14Z)/24:1(15Z))

$$$$