Mrv0541 02231223012D          

 56 55  0  0  1  0            999 V2000
   18.6572   -6.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9821   -6.4342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3070   -6.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3323   -6.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6318   -6.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4553   -7.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0074   -6.0445    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.6177   -5.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3972   -6.7195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6826   -5.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3576   -6.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0328   -5.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7079   -6.0445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5699   -7.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -6.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9148   -6.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6293   -6.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3437   -6.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0582   -6.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7727   -6.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4872   -6.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2016   -6.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161   -6.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6306   -6.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3450   -6.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0595   -6.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7740   -6.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4884   -6.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2029   -6.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9174   -6.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9174   -5.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224   -7.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -7.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8803   -7.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092   -7.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7382   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4527   -7.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1671   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8816   -7.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5961   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3105   -7.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0250   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7395   -7.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4540   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1685   -7.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8830   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3119   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0264   -7.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7408   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7408   -8.4513    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
 15 16  1  0  0  0  0
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 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
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 33 34  1  0  0  0  0
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 55 56  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0008948

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H88NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,43H,3-16,19-42,46H2,1-2H3,(H,49,50)/b18-17-/t43-/m1/s1

> <INCHI_KEY>
FEDOHUHXASGLDE-YMELWFSDSA-N

> <FORMULA>
C45H88NO8P

> <MOLECULAR_WEIGHT>
802.1559

> <EXACT_MASS>
801.624755309

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
101.094814713495

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-(hexadecanoyloxy)-2-[(15Z)-tetracos-15-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.42

> <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>
4.29e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-(hexadecanoyloxy)-2-[(15Z)-tetracos-15-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008948

> <GENERIC_NAME>
PE(16:0/24:1(15Z))

$$$$