Mrv1652304202021162D          

 51 50  0  0  1  0            999 V2000
   19.7299  -17.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0548  -17.8370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3796  -17.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4050  -17.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7045  -17.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5280  -18.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0801  -17.4472    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.6904  -16.7720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4699  -18.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7553  -17.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4303  -17.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1055  -17.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7806  -17.4472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6426  -18.6463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9874  -17.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2704  -17.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5533  -17.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8362  -17.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1192  -17.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4022  -17.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6851  -17.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9795  -17.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2623  -17.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5453  -17.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8282  -17.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1112  -17.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3941  -17.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6770  -17.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9600  -17.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2426  -17.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255  -17.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8081  -17.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6673  -18.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3818  -19.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0962  -18.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8107  -19.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5252  -18.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9542  -18.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3831  -18.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0976  -19.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8121  -18.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2411  -18.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9556  -19.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6701  -18.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3845  -19.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0990  -18.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8135  -19.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8135  -19.8541    0.0000 O   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
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
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 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
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 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
  5 15  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
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 45 44  1  0  0  0  0
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 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  2  0  0  0  0
  6 50  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB112301

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](CO\C=C/CCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36,40H,3-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b36-33-/t40-/m1/s1

> <INCHI_KEY>
PUIDBOSHDUSBPJ-DZGZMTAISA-N

> <FORMULA>
C41H82NO7P

> <MOLECULAR_WEIGHT>
732.066

> <EXACT_MASS>
731.582890495

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
92.73056972024509

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(1Z)-octadec-1-en-1-yloxy]-2-(octadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.32

> <JCHEM_LOGP>
12.621964660116552

> <ALOGPS_LOGS>
-7.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688005890409598

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362282

> <JCHEM_POLAR_SURFACE_AREA>
117.31

> <JCHEM_REFRACTIVITY>
209.74640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(1Z)-octadec-1-en-1-yloxy]-2-(octadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB112301

> <GENERIC_NAME>
PE(P-18:0/18:0)

$$$$