Mrv0541 02231222282D          

 59 58  0  0  1  0            999 V2000
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   25.0218   -7.7979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3166   -7.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4322   -7.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.1373   -7.3908    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.5445   -8.0959    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.7302   -6.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8425   -6.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5477   -7.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2529   -6.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9581   -7.3908    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   30.6632   -7.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3219   -7.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4653   -7.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1798   -7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8943   -7.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6088   -7.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3232   -7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0377   -7.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4667   -7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8957   -7.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7535   -7.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4680   -7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1825   -7.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8969   -6.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7322   -8.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4466   -9.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1612   -8.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8756   -9.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5902   -8.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3045   -9.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7334   -8.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4481   -9.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3070   -9.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7226   -8.4072    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
 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
 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
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  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  6  1  0  0  0  0
 57 58  2  0  0  0  0
  2 59  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008476

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,26-29,33,35,46H,6-7,9,11-13,18-19,24-25,30-32,34,36-45H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,35-33-/t46-/m1/s1

> <INCHI_KEY>
IOPOUVOVUQNKNU-ICWBDSNGSA-N

> <FORMULA>
C48H80NO8P

> <MOLECULAR_WEIGHT>
830.1245

> <EXACT_MASS>
829.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
96.97728686823203

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.63

> <JCHEM_LOGP>
8.774972445861588

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466984

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246704081

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
261.6059000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008476

> <GENERIC_NAME>
PC(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z))

$$$$