Mrv0541 02231222282D          

 57 56  0  0  1  0            999 V2000
   24.1672   -8.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4619   -8.8790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.7567   -8.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8725   -8.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0514   -8.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4619   -9.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5776   -8.4718    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.9848   -9.1770    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.1705   -7.7665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2829   -8.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9881   -8.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6934   -8.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3985   -8.4718    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   29.0513   -7.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1038   -8.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7609   -8.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4753   -8.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1899   -8.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9044   -8.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6190   -8.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3335   -8.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0481   -8.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7626   -8.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4771   -8.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1917   -8.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9061   -8.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6207   -8.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3352   -8.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0498   -8.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7643   -8.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4788   -8.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1933   -8.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9079   -8.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6223   -8.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3369   -8.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3369   -7.6413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6004   -9.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3149  -10.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0294   -9.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -9.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4585  -10.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1731   -9.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8876   -9.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6022  -10.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3166   -9.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0328   -9.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7474  -10.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7474  -10.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3788   -9.5177    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
 19 20  2  0  0  0  0
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 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
 26 27  1  0  0  0  0
 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  1  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  5  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  2  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  2  0  0  0  0
 45 44  1  0  0  0  0
 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  2  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  2  0  0  0  0
  6 55  1  0  0  0  0
  2 57  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008470

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H76NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-22,24-26,29,31,44H,6-7,12-13,18-19,23,27-28,30,32-43H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,24-21-,26-25-,31-29-/t44-/m1/s1

> <INCHI_KEY>
FHXYLRGAJXHGSZ-FBGONMCKSA-N

> <FORMULA>
C46H76NO8P

> <MOLECULAR_WEIGHT>
802.0713

> <EXACT_MASS>
801.530854925

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
92.56641622993011

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
7.885835115861585

> <ALOGPS_LOGS>
-7.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160237415283

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
252.40390000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008470

> <GENERIC_NAME>
PC(20:4(8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z))

$$$$