Mrv0541 02231223112D          

 48 47  0  0  1  0            999 V2000
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   21.3705   -4.5975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6954   -4.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7208   -4.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0203   -4.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8437   -5.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3958   -4.2078    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.0061   -3.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7856   -4.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0710   -3.8180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7461   -4.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4212   -3.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0963   -4.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9583   -5.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1597   -4.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8742   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5886   -4.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3031   -4.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0176   -4.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7321   -4.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4466   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1610   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8755   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5900   -4.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3044   -4.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0189   -4.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7334   -4.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4479   -4.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1624   -4.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8769   -4.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5913   -4.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3058   -4.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3058   -3.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8410   -5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5555   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5568   -5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2713   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9858   -5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7003   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1293   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1293   -6.6146    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
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 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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 31 30  1  0  0  0  0
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  5 32  1  0  0  0  0
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 47  6  1  0  0  0  0
 47 48  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0009085

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h11,13,16-17,35H,3-10,12,14-15,18-34,38H2,1-2H3,(H,41,42)/b13-11-,17-16-/t35-/m1/s1

> <INCHI_KEY>
SQDQUZAJRQWDMA-AOGVJQIJSA-N

> <FORMULA>
C37H70NO8P

> <MOLECULAR_WEIGHT>
687.9274

> <EXACT_MASS>
687.483904733

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
82.03292120040857

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.91

> <JCHEM_LOGP>
9.727072045803425

> <ALOGPS_LOGS>
-6.83

> <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>
193.23710000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(tetradecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009085

> <GENERIC_NAME>
PE(18:2(9Z,12Z)/14:0)

$$$$