Mrv0541 02231222392D          

 61 60  0  0  1  0            999 V2000
   24.8431   -8.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1379   -8.6327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4327   -8.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5482   -8.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7275   -8.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1379   -9.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2534   -8.2256    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.6606   -8.9307    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.8463   -7.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9586   -7.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6637   -8.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3690   -7.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0741   -8.2256    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   29.7268   -7.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7793   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7236   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4380   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1525   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8670   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5814   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2959   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0104   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7248   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4394   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1538   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8683   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5828   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2972   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0117   -8.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7262   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4407   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1552   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8697   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5841   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2986   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0131   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0131   -7.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8484   -9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5628   -9.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2773   -9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9918   -9.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7062   -9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4207   -9.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7076   -9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4234  -10.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9270   -9.3894    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
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 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
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 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  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
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 45 46  1  0  0  0  0
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 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  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  6  1  0  0  0  0
 59 60  2  0  0  0  0
  2 61  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008636

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,25,27,30,32,48H,6-13,15,17-19,24,26,28-29,31,33-47H2,1-5H3/b16-14-,22-20-,23-21-,27-25-,32-30-/t48-/m1/s1

> <INCHI_KEY>
OWLGRGMPPSCQNS-IHOYWFMCSA-N

> <FORMULA>
C50H90NO8P

> <MOLECULAR_WEIGHT>
864.2253

> <EXACT_MASS>
863.640405373

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
105.05176640340115

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-[(11Z)-icos-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.57

> <JCHEM_LOGP>
10.749874745861586

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159316269899

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
267.45810000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008636

> <GENERIC_NAME>
PC(22:4(7Z,10Z,13Z,16Z)/20:1(11Z))

$$$$