Mrv0541 02241201432D          

 37 36  0  0  1  0            999 V2000
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   20.5947  -14.7235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9195  -14.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9449  -14.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0678  -15.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6200  -14.3338    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.2302  -13.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0098  -15.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2951  -13.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9702  -14.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6453  -13.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3205  -14.3338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1824  -15.5328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259  -14.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2404  -14.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548  -14.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6694  -14.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3838  -14.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983  -14.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8128  -14.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5272  -14.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2417  -14.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9562  -14.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5286  -14.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5299  -13.4860    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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 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 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  5  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB028236

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H56NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28/h26,29H,2-25,28H2,1H3,(H,31,32)/t26-/m1/s1

> <INCHI_KEY>
NYSQCLMCGRAJJQ-AREMUKBSSA-N

> <FORMULA>
C27H56NO7P

> <MOLECULAR_WEIGHT>
537.7098

> <EXACT_MASS>
537.379439663

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
65.12074890051736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-(docosanoyloxy)-2-hydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
6.17

> <JCHEM_LOGP>
6.197273416475665

> <ALOGPS_LOGS>
-5.96

> <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>
145.01850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-(docosanoyloxy)-2-hydroxypropoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028236

> <GENERIC_NAME>
LysoPE(22:0/0:0)

$$$$