Mrv0541 02231222282D          

 59 58  0  0  1  0            999 V2000
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   24.5602   -7.8666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8551   -7.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6758   -7.4595    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.0829   -8.1647    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   27.3809   -7.0523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0861   -7.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.1491   -6.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2017   -7.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7182   -7.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4327   -7.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8617   -7.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761   -7.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0064   -7.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4354   -6.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4141   -8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1285   -9.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4181   -8.5938    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
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  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
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 50 51  1  0  0  0  0
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 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>
BMDB0008477

> <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)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <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/h8-11,14-17,20-23,26-29,46H,6-7,12-13,18-19,24-25,30-45H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-/t46-/m1/s1

> <INCHI_KEY>
BFCSBEFTXQRIOJ-IMYLGOOQSA-N

> <FORMULA>
C48H80NO8P

> <MOLECULAR_WEIGHT>
830.1245

> <EXACT_MASS>
829.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
96.79898444930313

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.58

> <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>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309216802

> <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>
BMDB0008477

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

$$$$