Mrv0541 02251200492D          

 56 55  0  0  1  0            999 V2000
    4.8987    1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276    3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4749    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    3.6533    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263    3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9013    2.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    1.1783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    6.5408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
FDB026844

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,25,27,43H,3-4,6,8-10,15-16,20,24,26,28-42,46H2,1-2H3,(H,49,50)/t43-/m1/s1

> <INCHI_KEY>
DSDFNBMJLLQOEQ-VZUYHUTRSA-N

> <FORMULA>
C45H76NO8P

> <MOLECULAR_WEIGHT>
790.0606

> <EXACT_MASS>
789.530854925

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
92.24835413906625

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-(docosa-7,10,13,16,19-pentaenoyloxy)-2-(octadeca-9,12-dienoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.58

> <JCHEM_LOGP>
11.474013082470092

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581997

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
235.6281

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.36e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-(docosa-7,10,13,16,19-pentaenoyloxy)-2-(octadeca-9,12-dienoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB026844

> <GENERIC_NAME>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z))

$$$$