Mrv0541 02231222392D          

 59 58  0  0  1  0            999 V2000
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   24.1673   -8.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4622   -7.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5777   -8.1416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7570   -8.1416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1673   -8.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2829   -7.7345    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.6900   -8.4397    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.8758   -7.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9880   -7.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6932   -7.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3984   -7.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1036   -7.7345    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.6964   -8.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.8088   -8.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0385   -8.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4675   -8.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1820   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8964   -8.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6109   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3254   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0398   -8.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7543   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4688   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1833   -8.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8978   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6122   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3267   -8.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7556   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4702   -8.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1846   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3281   -8.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0425   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0425   -6.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3068   -9.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0212   -8.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7357   -9.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4502   -8.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8792   -8.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5936   -9.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7370   -9.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4529   -9.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4529  -10.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9565   -8.8983    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
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 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
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 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
 38 39  2  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
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 46 45  1  0  0  0  0
 47 46  2  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  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  2  0  0  0  0
  6 57  1  0  0  0  0
  2 59  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008629

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC\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/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,24-25,28,30,46H,6-13,15,18,21,23,26-27,29,31-45H2,1-5H3/b16-14-,19-17-,22-20-,25-24-,30-28-/t46-/m1/s1

> <INCHI_KEY>
JJGXBUHPKPRTOF-DPOPDSRASA-N

> <FORMULA>
C48H86NO8P

> <MOLECULAR_WEIGHT>
836.1721

> <EXACT_MASS>
835.609105245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
100.60868099433512

> <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)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.28

> <JCHEM_LOGP>
9.860737415861585

> <ALOGPS_LOGS>
-7.51

> <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>
258.25610000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008629

> <GENERIC_NAME>
PC(22:4(7Z,10Z,13Z,16Z)/18:1(11Z))

$$$$