Mrv0541 02231222512D          

 61 60  0  0  1  0            999 V2000
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   21.9575  -12.3943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   23.3679  -12.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9575  -13.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0730  -11.9872    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.4802  -12.6924    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   24.7782  -11.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4834  -11.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1886  -11.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8938  -11.9872    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    7.6866  -11.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4011  -12.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1155  -11.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0969  -13.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8114  -13.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9038  -13.0135    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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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  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
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 40  5  1  0  0  0  0
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 45 44  1  0  0  0  0
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 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  2  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  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  2  0  0  0  0
  6 59  1  0  0  0  0
  2 61  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008796

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H94NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h15,17,20-22,28,48H,6-14,16,18-19,23-27,29-47H2,1-5H3/b17-15-,22-20-,28-21-/t48-/m1/s1

> <INCHI_KEY>
HQEYXDHQKNZTGA-PWXNSLKKSA-N

> <FORMULA>
C50H94NO8P

> <MOLECULAR_WEIGHT>
868.257

> <EXACT_MASS>
867.671705501

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
107.91070175287092

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
6.58

> <JCHEM_LOGP>
11.473718059194919

> <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>
-6.744159309169722

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
265.22490000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008796

> <GENERIC_NAME>
PC(24:1(15Z)/18:2(9Z,12Z))

$$$$