Mrv0541 02231223102D          

 56 55  0  0  1  0            999 V2000
   24.4617   -3.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7866   -4.2734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.1115   -3.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1369   -4.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4364   -4.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2598   -5.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8119   -3.8837    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.4222   -3.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2017   -4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4871   -3.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1622   -3.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8373   -3.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5124   -3.8837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3744   -5.0827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5758   -3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2903   -4.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0047   -3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7192   -4.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4337   -3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1482   -4.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8627   -3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5771   -4.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2916   -3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0061   -3.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7205   -4.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4350   -3.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1495   -4.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8640   -3.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5785   -4.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2929   -3.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0074   -4.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7219   -3.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7219   -3.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5413   -5.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2558   -5.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9702   -5.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6848   -5.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3992   -5.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1137   -5.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8282   -5.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5427   -5.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2571   -5.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9716   -5.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6861   -5.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4006   -5.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1151   -5.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8295   -5.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5440   -5.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2585   -5.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9729   -5.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6874   -5.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1164   -5.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8309   -5.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5453   -5.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5453   -6.2905    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
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
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 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
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 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
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 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
  5 32  1  0  0  0  0
 34 35  1  0  0  0  0
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 37 38  1  0  0  0  0
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 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 55 56  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0009072

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h18,23,43H,3-17,19-22,24-42,46H2,1-2H3,(H,49,50)/b23-18-/t43-/m1/s1

> <INCHI_KEY>
JEOYLNIOWTUTAE-UPLWMSSDSA-N

> <FORMULA>
C45H88NO8P

> <MOLECULAR_WEIGHT>
802.1559

> <EXACT_MASS>
801.624755309

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
100.14719303694562

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(docosanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.43

> <JCHEM_LOGP>
13.645543022470086

> <ALOGPS_LOGS>
-7.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
228.9285

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-(docosanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009072

> <GENERIC_NAME>
PE(18:1(9Z)/22:0)

$$$$