Mrv0541 02241201432D          

 39 38  0  0  1  0            999 V2000
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   21.7340  -14.0655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   23.0842  -14.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3837  -14.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2072  -14.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7593  -13.6758    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.3695  -13.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1491  -14.3508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4344  -13.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1095  -13.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7846  -13.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4598  -13.6758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3217  -14.8748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363  -14.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508  -13.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653  -14.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797  -13.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942  -14.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8087  -13.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5231  -14.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2376  -13.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9521  -14.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666  -13.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3824  -13.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  2 14  1  1  0  0  0
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 23 24  1  0  0  0  0
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 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 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38  5  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB028243

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C29H60NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)35-26-28(31)27-37-38(33,34)36-25-24-30/h28,31H,2-27,30H2,1H3,(H,33,34)/t28-/m1/s1

> <INCHI_KEY>
OYIDIWMHAJCRKH-MUUNZHRXSA-N

> <FORMULA>
C29H60NO7P

> <MOLECULAR_WEIGHT>
565.763

> <EXACT_MASS>
565.410739791

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
69.41342570415237

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-hydroxy-3-(tetracosanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
6.79

> <JCHEM_LOGP>
7.086410746475666

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655705215902849

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690837557474262

> <JCHEM_PKA_STRONGEST_BASIC>
9.999833383834863

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
154.22050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-hydroxy-3-(tetracosanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028243

> <GENERIC_NAME>
LysoPE(24:0/0:0)

$$$$