Mrv0541 02231223562D          

 54 53  0  0  1  0            999 V2000
   22.0456   -4.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    2.8728   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3018   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4452   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1597   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8742   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5886   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3032   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0176   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7321   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4466   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1610   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8755   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5900   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3044   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0190   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7334   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4479   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1624   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8769   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5913   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3058   -4.1850    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
   12.2700   -5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9844   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6990   -5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4134   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1279   -5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8424   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   19.4148   -5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 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 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38  5  1  0  0  0  0
 38 39  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53  6  1  0  0  0  0
 53 54  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0009745

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H84NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-25-14-12-10-8-6-4-2/h16-17,41H,3-15,18-40,44H2,1-2H3,(H,47,48)/b17-16-/t41-/m1/s1

> <INCHI_KEY>
HNZTVXMGKFBWNB-SJWLXQKBSA-N

> <FORMULA>
C43H84NO8P

> <MOLECULAR_WEIGHT>
774.1027

> <EXACT_MASS>
773.593455181

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
96.71419834031856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.16

> <JCHEM_LOGP>
12.756405692470087

> <ALOGPS_LOGS>
-7.20

> <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>
219.72650000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.91e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009745

> <GENERIC_NAME>
PE(24:1(15Z)/14:0)

$$$$