Mrv1572004261614352D          

 70 69  0  0  1  0            999 V2000
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   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6670   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2381   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5236    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.5236    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.2381    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.2381    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5236    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8091    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.0947    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.3802    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3802    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6019   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.5223    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894   11.0487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4894    9.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644   10.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8394    9.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    9.6197    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.8091    1.3697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.9525    0.9572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.6670    2.1947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.6670    3.8447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.9525    5.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.5236    5.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   31.6657    8.3822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934    7.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM038951

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(/[H])C\C([H])=C(\[H])CCC(=O)OC[C@]([H])(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C49H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,35,37,47H,3-10,12,14-16,18,20-22,24,26-28,30,32-34,36,38-46,50H2,1-2H3,(H,53,54)/b13-11+,19-17-,25-23-,31-29+,37-35-/t47-/m1/s1

> <INCHI_KEY>
DXHSERQLBZWZDL-KDZHCVNXSA-N

> <FORMULA>
C49H88NO8P

> <MOLECULAR_WEIGHT>
850.216

> <EXACT_MASS>
849.624755796

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
103.10641016906587

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(4Z,7E,10Z,13Z,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-2-(docosanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.78

> <JCHEM_LOGP>
13.976131055803421

> <ALOGPS_LOGS>
-7.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136539155

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
251.7989000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(4Z,7E,10Z,13Z,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-2-(docosanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/22:0)

$$$$