Mrv0541 02251201272D          

 58 57  0  0  1  0            999 V2000
   -2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500   11.4315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9625   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875   12.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875   13.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0250   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2625   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2625   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0250   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0250   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    9.2881    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2480    8.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   12.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 22 24  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 34  2  0  0  0  0
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 51 53  2  0  0  0  0
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 56 57  1  0  0  0  0
 25 58  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB026659

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,25,27,31,33,45H,3-5,7,9-11,13,15-16,21-24,26,28-30,32,34-44,48H2,1-2H3,(H,51,52)/t45-/m1/s1

> <INCHI_KEY>
IEZCCXOJDQMZKU-WBVITSLISA-N

> <FORMULA>
C47H82NO8P

> <MOLECULAR_WEIGHT>
820.1296

> <EXACT_MASS>
819.577805117

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
98.80967147360252

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(docos-13-enoyloxy)-3-(icosa-5,8,11,14,17-pentaenoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.29

> <JCHEM_LOGP>
12.725072069136754

> <ALOGPS_LOGS>
-7.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136580535

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
243.71350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-(docos-13-enoyloxy)-3-(icosa-5,8,11,14,17-pentaenoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB026659

> <GENERIC_NAME>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/22:1(13Z))

$$$$